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docking</title> <meta name="description" content="Search results for: MOE docking"> <meta name="keywords" content="MOE docking"> <meta name="viewport" content="width=device-width, initial-scale=1, minimum-scale=1, maximum-scale=1, user-scalable=no"> <meta charset="utf-8"> <link href="https://cdn.waset.org/favicon.ico" type="image/x-icon" rel="shortcut icon"> <link href="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/css/bootstrap.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/plugins/fontawesome/css/all.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/css/site.css?v=150220211555" rel="stylesheet"> </head> <body> <header> <div class="container"> <nav class="navbar navbar-expand-lg navbar-light"> <a class="navbar-brand" href="https://waset.org"> <img src="https://cdn.waset.org/static/images/wasetc.png" alt="Open Science Research Excellence" title="Open Science Research Excellence" /> </a> <button class="d-block d-lg-none navbar-toggler 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id="custom-search-input"> <div class="input-group"> <i class="fas fa-search"></i> <input type="text" class="search-query" name="q" placeholder="Author, Title, Abstract, Keywords" value="MOE docking"> <input type="submit" class="btn_search" value="Search"> </div> </div> </form> </div> </div> <div class="row mt-3"> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Commenced</strong> in January 2007</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Frequency:</strong> Monthly</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Edition:</strong> International</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Paper Count:</strong> 206</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: MOE docking</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">206</span> Molecular Docking Assessment of Pesticides Binding to Bacterial Chitinases</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Diana%20Larisa%20Vladoiu">Diana Larisa Vladoiu</a>, <a href="https://publications.waset.org/abstracts/search?q=Vasile%20Ostafe"> Vasile Ostafe</a>, <a href="https://publications.waset.org/abstracts/search?q=Adriana%20Isvoran"> Adriana Isvoran</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Molecular docking calculations reveal that pesticides provide favorable interactions with the bacterial chitinases. Pesticides interact with both hydrophilic and aromatic residues involved in the active site of the enzymes, their positions partially overlapping the substrate and the inhibitors locations. Molecular docking outcomes, in correlation with experimental literature data, suggest that the pesticides may be degraded or having an inhibitor effect on the activity of these enzymes, depending of the application dose and rate. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=chitinases" title="chitinases">chitinases</a>, <a href="https://publications.waset.org/abstracts/search?q=inhibition" title=" inhibition"> inhibition</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20docking" title=" molecular docking"> molecular docking</a>, <a href="https://publications.waset.org/abstracts/search?q=pesticides" title=" pesticides"> pesticides</a> </p> <a href="https://publications.waset.org/abstracts/25456/molecular-docking-assessment-of-pesticides-binding-to-bacterial-chitinases" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/25456.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">549</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">205</span> Scheduling of Cross-Docking Center: An Auction-Based Algorithm</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Eldho%20Paul">Eldho Paul</a>, <a href="https://publications.waset.org/abstracts/search?q=Brijesh%20Paul"> Brijesh Paul</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This work proposes an auction mechanism based solution methodology for the optimum scheduling of trucks in a cross-docking centre. The cross-docking centre is an important element of lean supply chain. It reduces the amount of storage and transportation costs in the distribution system compared to an ordinary warehouse. Better scheduling of trucks in a cross-docking center is the best way to reduce storage and transportation costs. Auction mechanism is commonly used for allocation of limited resources in different real-life applications. Here, we try to schedule inbound trucks by integrating auction mechanism with the functioning of a cross-docking centre. A mathematical model is developed for the optimal scheduling of inbound trucks based on the auction methodology. The determination of exact solution for problems involving large number of trucks was found to be computationally difficult, and hence a genetic algorithm based heuristic methodology is proposed in this work. A comparative study of exact and heuristic solutions is done using five classes of data sets. It is observed from the study that the auction-based mechanism is capable of providing good solutions to scheduling problem in cross-docking centres. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=auction%20mechanism" title="auction mechanism">auction mechanism</a>, <a href="https://publications.waset.org/abstracts/search?q=cross-docking%20centre" title=" cross-docking centre"> cross-docking centre</a>, <a href="https://publications.waset.org/abstracts/search?q=genetic%20algorithm" title=" genetic algorithm"> genetic algorithm</a>, <a href="https://publications.waset.org/abstracts/search?q=scheduling%20of%20trucks" title=" scheduling of trucks"> scheduling of trucks</a> </p> <a href="https://publications.waset.org/abstracts/62720/scheduling-of-cross-docking-center-an-auction-based-algorithm" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/62720.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">412</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">204</span> Synthesis and Molecular Docking of Isonicotinohydrazide Derivatives as Anti-Tuberculosis Candidates</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ruswanto%20Ruswanto">Ruswanto Ruswanto</a>, <a href="https://publications.waset.org/abstracts/search?q=Richa%20Mardianingrum"> Richa Mardianingrum</a>, <a href="https://publications.waset.org/abstracts/search?q=Tita%20Nofianti"> Tita Nofianti</a>, <a href="https://publications.waset.org/abstracts/search?q=Nur%20Rahayuningsih"> Nur Rahayuningsih</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Tuberculosis (TB) is a chronic disease as a result of Mycobacterium tuberculosis. It can affect all age groups, and hence, is a global health problem that causes the death of millions of people every year. One of the drugs used in tuberculosis treatment is isonicotinohydrazide. In this study, N'-benzoylisonicotinohydrazide derivative compounds (a-l) were prepared using acylation reactions between isonicotinohydrazide and benzoyl chloride derivatives, through the reflux method. Molecular docking studies suggested that all of the compounds had better interaction with Mycobacterium tuberculosis enoyl-acyl carrier protein reductase (InhA) than isonicotinohydrazide. It can be concluded that N'-benzoylisonicotinohydrazide derivatives (a-l) could be used as anti-tuberculosis candidates. From the docking results revealed that all of the compounds interact well with InhA, with compound g (N'-(3-nitrobenzoyl)isonicotinohydrazide) exhibiting the best interaction. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=anti-tuberculosis" title="anti-tuberculosis ">anti-tuberculosis </a>, <a href="https://publications.waset.org/abstracts/search?q=docking" title=" docking"> docking</a>, <a href="https://publications.waset.org/abstracts/search?q=InhA" title=" InhA"> InhA</a>, <a href="https://publications.waset.org/abstracts/search?q=N%27-benzoylisonicotinohydrazide" title=" N'-benzoylisonicotinohydrazide"> N'-benzoylisonicotinohydrazide</a>, <a href="https://publications.waset.org/abstracts/search?q=synthesis" title=" synthesis"> synthesis</a> </p> <a href="https://publications.waset.org/abstracts/91333/synthesis-and-molecular-docking-of-isonicotinohydrazide-derivatives-as-anti-tuberculosis-candidates" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/91333.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">310</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">203</span> Microbiological Activity and Molecular Docking Study of Selected Steroid Derivatives of Biomedical Importance</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Milica%20Karadzic">Milica Karadzic</a>, <a href="https://publications.waset.org/abstracts/search?q=Lidija%20Jevric"> Lidija Jevric</a>, <a href="https://publications.waset.org/abstracts/search?q=Sanja%20Podunavac-Kuzmanovic"> Sanja Podunavac-Kuzmanovic</a>, <a href="https://publications.waset.org/abstracts/search?q=Strahinja%20Kovacevic"> Strahinja Kovacevic</a>, <a href="https://publications.waset.org/abstracts/search?q=Sinisa%20Markov"> Sinisa Markov</a>, <a href="https://publications.waset.org/abstracts/search?q=Aleksandar%20Okljesa"> Aleksandar Okljesa</a>, <a href="https://publications.waset.org/abstracts/search?q=Andrea%20Nikolic"> Andrea Nikolic</a>, <a href="https://publications.waset.org/abstracts/search?q=Marija%20Sakac"> Marija Sakac</a>, <a href="https://publications.waset.org/abstracts/search?q=Katarina%20Penov%20Gasi"> Katarina Penov Gasi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This study considered the microbiological activity determination and molecular docking study for selected steroid derivatives of biomedical importance. Minimal inhibitory concentration (MIC) was determined for steroid derivatives against Staphylococcus aureus using macrodilution method. Some of the investigated steroid derivatives express bacteriostatic effect against Staphylococcus aureus. Molecular docking approaches are the most widely used techniques for predicting the binding mode of a ligand. Molecular docking study was done for steroid derivatives for androgen receptor negative prostate cancer cell line (PC-3) toward Human Cytochrome P450 CYP17A1. The molecules that had the smallest experimental IC50 values confirmed their ability to dock into active place using suitable molecular docking procedure. The binding disposition of those molecules was thoroughly investigated. Microbiological analysis and molecular docking study were conducted with aim to additionally characterize selected steroid derivatives for future investigation regarding their biological activity and to estimate the binding-affinities of investigated derivatives. This article is based upon work from COST Action (TD1305), supported by COST (European Cooperation and Science and Technology). <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=binding%20affinity" title="binding affinity">binding affinity</a>, <a href="https://publications.waset.org/abstracts/search?q=minimal%20inhibitory%20concentration" title=" minimal inhibitory concentration"> minimal inhibitory concentration</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20docking" title=" molecular docking"> molecular docking</a>, <a href="https://publications.waset.org/abstracts/search?q=pc-3%20cell%20line" title=" pc-3 cell line"> pc-3 cell line</a>, <a href="https://publications.waset.org/abstracts/search?q=staphylococcus%20aureus" title=" staphylococcus aureus"> staphylococcus aureus</a>, <a href="https://publications.waset.org/abstracts/search?q=steroids" title=" steroids"> steroids</a> </p> <a href="https://publications.waset.org/abstracts/60204/microbiological-activity-and-molecular-docking-study-of-selected-steroid-derivatives-of-biomedical-importance" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/60204.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">363</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">202</span> An Inverse Docking Approach for Identifying New Potential Anticancer Targets</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Soujanya%20Pasumarthi">Soujanya Pasumarthi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Inverse docking is a relatively new technique that has been used to identify potential receptor targets of small molecules. Our docking software package MDock is well suited for such an application as it is both computationally efficient, yet simultaneously shows adequate results in binding affinity predictions and enrichment tests. As a validation study, we present the first stage results of an inverse-docking study which seeks to identify potential direct targets of PRIMA-1. PRIMA-1 is well known for its ability to restore mutant p53's tumor suppressor function, leading to apoptosis in several types of cancer cells. For this reason, we believe that potential direct targets of PRIMA-1 identified in silico should be experimentally screened for their ability to inhibitcancer cell growth. The highest-ranked human protein of our PRIMA-1 docking results is oxidosqualene cyclase (OSC), which is part of the cholesterol synthetic pathway. The results of two followup experiments which treat OSC as a possible anti-cancer target are promising. We show that both PRIMA-1 and Ro 48-8071, a known potent OSC inhibitor, significantly reduce theviability of BT-474 breast cancer cells relative to normal mammary cells. In addition, like PRIMA-1, we find that Ro 48-8071 results in increased binding of mutant p53 to DNA in BT- 474cells (which highly express p53). For the first time, Ro 48-8071 is shown as a potent agent in killing human breast cancer cells. The potential of OSC as a new target for developing anticancer therapies is worth further investigation. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=inverse%20docking" title="inverse docking">inverse docking</a>, <a href="https://publications.waset.org/abstracts/search?q=in%20silico%20screening" title=" in silico screening"> in silico screening</a>, <a href="https://publications.waset.org/abstracts/search?q=protein-ligand%20interactions" title=" protein-ligand interactions"> protein-ligand interactions</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20docking" title=" molecular docking "> molecular docking </a> </p> <a href="https://publications.waset.org/abstracts/9217/an-inverse-docking-approach-for-identifying-new-potential-anticancer-targets" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/9217.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">446</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">201</span> Molecular Docking Study of Quinazoline and Quinoline Derivatives against EGFR</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Asli%20Faiza">Asli Faiza</a>, <a href="https://publications.waset.org/abstracts/search?q=Khamouli%20Saida"> Khamouli Saida</a> </p> <p class="card-text"><strong>Abstract:</strong></p> With the development of computer tools over the past 20 years. Molecular modeling and, more precisely, molecular docking has very quickly entered field of pharmaceutical research. EGFR enzyme involved in cancer disease.Our work consists of studying the inhibition of EGFR (1M17) with deferent inhibitors derived from quinazoline and quinoline by molecular docking. The values of ligands L148 and L177 are the best ligands for inhibit the activity of 1M17 since it forms a stable complex with this enzyme by better binding to the active site. The results obtained show that the ligands L148 and L177 give weak interactions with the active site residues EGFR (1M17), which stabilize the complexes formed of this ligands, which gives a better binding at the level of the active site, and an RMSD of L148 [1,9563 Å] and of L177 [ 1,2483 Å]. [1, 9563, 1.2483] Å <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=docking" title="docking">docking</a>, <a href="https://publications.waset.org/abstracts/search?q=EGFR" title=" EGFR"> EGFR</a>, <a href="https://publications.waset.org/abstracts/search?q=quinazoline" title=" quinazoline"> quinazoline</a>, <a href="https://publications.waset.org/abstracts/search?q=quinoli%C3%A8ne" title=" quinoliène"> quinoliène</a>, <a href="https://publications.waset.org/abstracts/search?q=MOE" title=" MOE"> MOE</a> </p> <a href="https://publications.waset.org/abstracts/176733/molecular-docking-study-of-quinazoline-and-quinoline-derivatives-against-egfr" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/176733.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">68</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">200</span> QSAR, Docking and E-pharmacophore Approach on Novel Series of HDAC Inhibitors with Thiophene Linker as Anticancer Agents</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Harish%20Rajak">Harish Rajak</a>, <a href="https://publications.waset.org/abstracts/search?q=Preeti%20Patel"> Preeti Patel</a> </p> <p class="card-text"><strong>Abstract:</strong></p> HDAC inhibitors can reactivate gene expression and inhibit the growth and survival of cancer cells. The 3D-QSAR and Pharmacophore modeling studies were performed to identify important pharmacophoric features and correlate 3D-chemical structure with biological activity. The pharmacophore hypotheses were developed using e-pharmacophore script and phase module. Pharmacophore hypothesis represents the 3D arrangement of molecular features necessary for activity. A series of 55 compounds with well-assigned HDAC inhibitory activity was used for 3D-QSAR model development. Best 3D-QSAR model, which is a five PLS factor model with good statistics and predictive ability, acquired Q2 (0.7293), R2 (0.9811) and standard deviation (0.0952). Molecular docking were performed using Histone Deacetylase protein (PDB ID: 1t69) and prepared series of hydroxamic acid based HDAC inhibitors. Docking study of compound 43 show significant binding interactions Ser 276 and oxygen atom of dioxine cap region, Gly 151 and amino group and Asp 267 with carboxyl group of CONHOH, which are essential for anticancer activity. On docking, most of the compounds exhibited better glide score values between -8 to -10.5. We have established structure activity correlation using docking, energetic based pharmacophore modelling, pharmacophore and atom based 3D QSAR model. The results of these studies were further used for the design and testing of new HDAC analogs. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Docking" title="Docking">Docking</a>, <a href="https://publications.waset.org/abstracts/search?q=e-pharmacophore" title=" e-pharmacophore"> e-pharmacophore</a>, <a href="https://publications.waset.org/abstracts/search?q=HDACIs" title=" HDACIs"> HDACIs</a>, <a href="https://publications.waset.org/abstracts/search?q=QSAR" title=" QSAR"> QSAR</a>, <a href="https://publications.waset.org/abstracts/search?q=Suberoylanilidehydroxamic%20acid." title=" Suberoylanilidehydroxamic acid."> Suberoylanilidehydroxamic acid.</a> </p> <a href="https://publications.waset.org/abstracts/40734/qsar-docking-and-e-pharmacophore-approach-on-novel-series-of-hdac-inhibitors-with-thiophene-linker-as-anticancer-agents" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/40734.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">301</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">199</span> Modeling of a Stewart Platform for Analyzing One Directional Dynamics for Spacecraft Docking Operations</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Leonardo%20Herrera">Leonardo Herrera</a>, <a href="https://publications.waset.org/abstracts/search?q=Shield%20B.%20Lin"> Shield B. Lin</a>, <a href="https://publications.waset.org/abstracts/search?q=Stephen%20J.%20Montgomery-Smith"> Stephen J. Montgomery-Smith</a>, <a href="https://publications.waset.org/abstracts/search?q=Ziraguen%20O.%20Williams"> Ziraguen O. Williams</a> </p> <p class="card-text"><strong>Abstract:</strong></p> A one-directional dynamic model of a Stewart Platform was developed to assist NASA in analyzing the dynamic response in spacecraft docking operations. A simplified mechanical drawing was created, capturing the physical structure's main features. A simplified schematic diagram was developed into a lumped mass model from the mechanical drawing. Three differential equations were derived according to the schematic diagram. A Simulink diagram was created using MATLAB to represent the three equations. System parameters, including spring constants and masses, are derived in detail from the physical system. The model can be used for further analysis via computer simulation in predicting dynamic response in its main docking direction, i.e., up-and-down motion. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=stewart%20platform" title="stewart platform">stewart platform</a>, <a href="https://publications.waset.org/abstracts/search?q=docking%20operation" title=" docking operation"> docking operation</a>, <a href="https://publications.waset.org/abstracts/search?q=spacecraft" title=" spacecraft"> spacecraft</a>, <a href="https://publications.waset.org/abstracts/search?q=spring%20constant" title=" spring constant"> spring constant</a> </p> <a href="https://publications.waset.org/abstracts/170471/modeling-of-a-stewart-platform-for-analyzing-one-directional-dynamics-for-spacecraft-docking-operations" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/170471.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">199</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">198</span> Enzyme Inhibition Activity of Schiff Bases Against Mycobacterium Tuberculosis Using Molecular Docking</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Imran%20Muhammad">Imran Muhammad</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The main cause of infectious disease in the modern world is Mycobacterium Tuberculosis (MT). To combat tuberculosis, new and efficient drugs are an urgent need in the modern world. Schif bases are potent for their biological pharmacophore activity. Thus we selected different Vanillin-based Schiff bases for their binding activity against target enzymes of Mycobacterium tuberculosis that is (DprE1 (decaprenyl phosphoryl-β-D-ribose 2′-epimerase), and DNA gyrase subunit-A), using molecular docking. We evaluate the inhibition potential, interaction, and binding mode of these compounds with the target enzymes. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=schiff%20bases" title="schiff bases">schiff bases</a>, <a href="https://publications.waset.org/abstracts/search?q=tuberculosis" title=" tuberculosis"> tuberculosis</a>, <a href="https://publications.waset.org/abstracts/search?q=DNA%20gyrase" title=" DNA gyrase"> DNA gyrase</a>, <a href="https://publications.waset.org/abstracts/search?q=DprE1" title=" DprE1"> DprE1</a>, <a href="https://publications.waset.org/abstracts/search?q=docking" title=" docking"> docking</a> </p> <a href="https://publications.waset.org/abstracts/168664/enzyme-inhibition-activity-of-schiff-bases-against-mycobacterium-tuberculosis-using-molecular-docking" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/168664.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">75</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">197</span> Docking, Pharmacophore Modeling and 3d QSAR Studies on Some Novel HDAC Inhibitors with Heterocyclic Linker</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Harish%20Rajak">Harish Rajak</a>, <a href="https://publications.waset.org/abstracts/search?q=Preeti%20Patel"> Preeti Patel</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The application of histone deacetylase inhibitors is a well-known strategy in prevention of cancer which shows acceptable preclinical antitumor activity due to its ability of growth inhibition and apoptosis induction of cancer cell. Molecular docking were performed using Histone Deacetylase protein (PDB ID:1t69) and prepared series of hydroxamic acid based HDACIs. On the basis of docking study, it was predicted that compound 1 has significant binding interaction with HDAC protein and three hydrogen bond interactions takes place, which are essential for antitumor activity. On docking, most of the compounds exhibited better glide score values between -8 to -10 which is close to the glide score value of suberoylanilide hydroxamic acid. The pharmacophore hypotheses were developed using e-pharmacophore script and phase module. The 3D-QSAR models provided a good correlation between predicted and actual anticancer activity. Best QSAR model showed Q2 (0.7974), R2 (0.9200) and standard deviation (0.2308). QSAR visualization maps suggest that hydrogen bond acceptor groups at carbonyl group of cap region and hydrophobic groups at ortho, meta, para position of R9 were favorable for HDAC inhibitory activity. We established structure activity correlation using docking, pharmacophore modeling and atom based 3D QSAR model for hydroxamic acid based HDACIs. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=HDACIs" title="HDACIs">HDACIs</a>, <a href="https://publications.waset.org/abstracts/search?q=QSAR" title=" QSAR"> QSAR</a>, <a href="https://publications.waset.org/abstracts/search?q=e-pharmacophore" title=" e-pharmacophore"> e-pharmacophore</a>, <a href="https://publications.waset.org/abstracts/search?q=docking" title=" docking"> docking</a>, <a href="https://publications.waset.org/abstracts/search?q=suberoylanilide%20hydroxamic%20acid" title=" suberoylanilide hydroxamic acid"> suberoylanilide hydroxamic acid</a> </p> <a href="https://publications.waset.org/abstracts/40757/docking-pharmacophore-modeling-and-3d-qsar-studies-on-some-novel-hdac-inhibitors-with-heterocyclic-linker" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/40757.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">302</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">196</span> X-Ray Crystallographic, Hirshfeld Surface Analysis and Docking Study of Phthalyl Sulfacetamide</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Sanjay%20M.%20Tailor">Sanjay M. Tailor</a>, <a href="https://publications.waset.org/abstracts/search?q=Urmila%20H.%20Patel"> Urmila H. Patel</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Phthalyl Sulfacetamide belongs to well-known member of antimicrobial sulfonamide family. It is a potent antitumor drug. Structural characteristics of 4-amino-N-(2quinoxalinyl) benzene-sulfonamides (Phthalyl Sulfacetamide), C14H12N4O2S has been studied by method of X-ray crystallography. The compound crystallizes in monoclinic space group P21/n with unit cell parameters a= 7.9841 Ǻ, b= 12.8208 Ǻ, c= 16.6607 Ǻ, α= 90˚, β= 93.23˚, γ= 90˚and Z=4. The X-ray based three-dimensional structure analysis has been carried out by direct methods and refined to an R-value of 0.0419. The crystal structure is stabilized by intermolecular N-H…N, N-H…O and π-π interactions. The Hirshfeld surfaces and consequently the fingerprint analysis have been performed to study the nature of interactions and their quantitative contributions towards the crystal packing. An analysis of Hirshfeld surfaces and fingerprint plots facilitates a comparison of intermolecular interactions, which are the key elements in building different supramolecular architectures. Docking is used for virtual screening for the prediction of the strongest binders based on various scoring functions. Docking studies are carried out on Phthalyl Sulfacetamide for better activity, which is important for the development of a new class of inhibitors. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=phthalyl%20sulfacetamide" title="phthalyl sulfacetamide">phthalyl sulfacetamide</a>, <a href="https://publications.waset.org/abstracts/search?q=crystal%20structure" title=" crystal structure"> crystal structure</a>, <a href="https://publications.waset.org/abstracts/search?q=hirshfeld%20surface%20analysis" title=" hirshfeld surface analysis"> hirshfeld surface analysis</a>, <a href="https://publications.waset.org/abstracts/search?q=docking" title=" docking"> docking</a> </p> <a href="https://publications.waset.org/abstracts/39800/x-ray-crystallographic-hirshfeld-surface-analysis-and-docking-study-of-phthalyl-sulfacetamide" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/39800.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">346</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">195</span> Design of Data Management Software System Supporting Rendezvous and Docking with Various Spaceships</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Zhan%20Panpan">Zhan Panpan</a>, <a href="https://publications.waset.org/abstracts/search?q=Lu%20Lan"> Lu Lan</a>, <a href="https://publications.waset.org/abstracts/search?q=Sun%20Yong"> Sun Yong</a>, <a href="https://publications.waset.org/abstracts/search?q=He%20Xiongwen"> He Xiongwen</a>, <a href="https://publications.waset.org/abstracts/search?q=Yan%20Dong"> Yan Dong</a>, <a href="https://publications.waset.org/abstracts/search?q=Gu%20Ming"> Gu Ming</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The function of the two spacecraft docking network, the communication and control of a docking target with various spacecrafts is realized in the space lab data management system. In order to solve the problem of the complex data communication mode between the space lab and various spaceships, and the problem of software reuse caused by non-standard protocol, a data management software system supporting rendezvous and docking with various spaceships has been designed. The software system is based on CCSDS Spcecraft Onboard Interface Service(SOIS). It consists of Software Driver Layer, Middleware Layer and Appliaction Layer. The Software Driver Layer hides the various device interfaces using the uniform device driver framework. The Middleware Layer is divided into three lays, including transfer layer, application support layer and system business layer. The communication of space lab plaform bus and the docking bus is realized in transfer layer. Application support layer provides the inter tasks communitaion and the function of unified time management for the software system. The data management software functions are realized in system business layer, which contains telemetry management service, telecontrol management service, flight status management service, rendezvous and docking management service and so on. The Appliaction Layer accomplishes the space lab data management system defined tasks using the standard interface supplied by the Middleware Layer. On the basis of layered architecture, rendezvous and docking tasks and the rendezvous and docking management service are independent in the software system. The rendezvous and docking tasks will be activated and executed according to the different spaceships. In this way, the communication management functions in the independent flight mode, the combination mode of the manned spaceship and the combination mode of the cargo spaceship are achieved separately. The software architecture designed standard appliction interface for the services in each layer. Different requirements of the space lab can be supported by the use of standard services per layer, and the scalability and flexibility of the data management software can be effectively improved. It can also dynamically expand the number and adapt to the protocol of visiting spaceships. The software system has been applied in the data management subsystem of the space lab, and has been verified in the flight of the space lab. The research results of this paper can provide the basis for the design of the data manage system in the future space station. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=space%20lab" title="space lab">space lab</a>, <a href="https://publications.waset.org/abstracts/search?q=rendezvous%20and%20docking" title=" rendezvous and docking"> rendezvous and docking</a>, <a href="https://publications.waset.org/abstracts/search?q=data%20management" title=" data management"> data management</a>, <a href="https://publications.waset.org/abstracts/search?q=software%20system" title=" software system"> software system</a> </p> <a href="https://publications.waset.org/abstracts/67955/design-of-data-management-software-system-supporting-rendezvous-and-docking-with-various-spaceships" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/67955.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">368</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">194</span> The Effect of Sorafenibe on Soat1 Protein by Using Molecular Docking Method</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Mahdiyeh%20Gholaminezhad">Mahdiyeh Gholaminezhad</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Context: The study focuses on the potential impact of Sorafenib on SOAT1 protein in liver cancer treatment, addressing the need for more effective therapeutic options. Research aim: To explore the effects of Sorafenib on the activity of SOAT1 protein in liver cancer cells. Methodology: Molecular docking was employed to analyze the interaction between Sorafenib and SOAT1 protein. Findings: The study revealed a significant effect of Sorafenib on the stability and activity of SOAT1 protein, suggesting its potential as a treatment for liver cancer. Theoretical importance: This research highlights the molecular mechanism underlying Sorafenib's anti-cancer properties, contributing to the understanding of its therapeutic effects. Data collection: Data on the molecular structure of Sorafenib and SOAT1 protein were obtained from computational simulations and databases. Analysis procedures: Molecular docking simulations were performed to predict the binding interactions between Sorafenib and SOAT1 protein. Question addressed: How does Sorafenib influence the activity of SOAT1 protein and what are the implications for liver cancer treatment? Conclusion: The study demonstrates the potential of Sorafenib as a targeted therapy for liver cancer by affecting the activity of SOAT1 protein. Reviewers' Comments: The study provides valuable insights into the molecular basis of Sorafenib's action on SOAT1 protein, suggesting its therapeutic potential. To enhance the methodology, the authors could consider validating the docking results with experimental data for further validation. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=liver%20cancer" title="liver cancer">liver cancer</a>, <a href="https://publications.waset.org/abstracts/search?q=sorafenib" title=" sorafenib"> sorafenib</a>, <a href="https://publications.waset.org/abstracts/search?q=SOAT1" title=" SOAT1"> SOAT1</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20docking" title=" molecular docking"> molecular docking</a> </p> <a href="https://publications.waset.org/abstracts/189263/the-effect-of-sorafenibe-on-soat1-protein-by-using-molecular-docking-method" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/189263.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">26</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">193</span> Quantitative Structure Activity Relationship and Insilco Docking of Substituted 1,3,4-Oxadiazole Derivatives as Potential Glucosamine-6-Phosphate Synthase Inhibitors</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Suman%20Bala">Suman Bala</a>, <a href="https://publications.waset.org/abstracts/search?q=Sunil%20Kamboj"> Sunil Kamboj</a>, <a href="https://publications.waset.org/abstracts/search?q=Vipin%20Saini"> Vipin Saini</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Quantitative Structure Activity Relationship (QSAR) analysis has been developed to relate antifungal activity of novel substituted 1,3,4-oxadiazole against <em>Candida albicans</em> and <em>Aspergillus niger</em> using computer assisted multiple regression analysis. The study has shown the better relationship between antifungal activities with respect to various descriptors established by multiple regression analysis. The analysis has shown statistically significant correlation with R<sup>2</sup> values 0.932 and 0.782 against <em>Candida albicans</em> and <em>Aspergillus niger</em> respectively. These derivatives were further subjected to molecular docking studies to investigate the interactions between the target compounds and amino acid residues present in the active site of glucosamine-6-phosphate synthase. All the synthesized compounds have better docking score as compared to standard fluconazole. Our results could be used for the further design as well as development of optimal and potential antifungal agents. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=1" title="1">1</a>, <a href="https://publications.waset.org/abstracts/search?q=3" title="3">3</a>, <a href="https://publications.waset.org/abstracts/search?q=4-oxadiazole" title="4-oxadiazole">4-oxadiazole</a>, <a href="https://publications.waset.org/abstracts/search?q=QSAR" title=" QSAR"> QSAR</a>, <a href="https://publications.waset.org/abstracts/search?q=multiple%20linear%20regression" title=" multiple linear regression"> multiple linear regression</a>, <a href="https://publications.waset.org/abstracts/search?q=docking" title=" docking"> docking</a>, <a href="https://publications.waset.org/abstracts/search?q=glucosamine-6-phosphate%20synthase" title=" glucosamine-6-phosphate synthase"> glucosamine-6-phosphate synthase</a> </p> <a href="https://publications.waset.org/abstracts/37494/quantitative-structure-activity-relationship-and-insilco-docking-of-substituted-134-oxadiazole-derivatives-as-potential-glucosamine-6-phosphate-synthase-inhibitors" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/37494.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">341</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">192</span> Molecular Docking and Synthesis of Nitrogen-Containing Bisphosphonates </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=S.%20Ghalem">S. Ghalem</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Mesmoudi"> M. Mesmoudi</a>, <a href="https://publications.waset.org/abstracts/search?q=I.%20Daoudand"> I. Daoudand</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20Allali"> H. Allali</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The nitrogen-containing bisphosphonates (N-BPs) are well established as the treatments of choice for disorders of excessive bone resorption, myeloma and bone metastases, and osteoporosis. They inhibit farnesyl pyrophosphate synthase (FFPS), a key enzyme in the mevalonate pathway, resulting in inhibition of the prenylation of small GTP-binding proteins in osteoclasts and disruption of their cytoskeleton, adhesion/spreading, and invasion of cancer cells. A very few examples for synthesis of α-amino bisphosphonates based on several amino acids are known from the literature. In the present work, esters of aminoacid react with ketophsophonate (or their analog acid or acyl) to afford the desired products, α-iminophosphonates. The reaction of imine with dimethyl phosphate in the presence of catalytic amount of I2 give ester of α-aminobisphosphonate as sole product in good yield. Finally, we used computational docking methods to predict how several α-aminobisphosphonates bind to FPPS and how R and X influence. Pamidronate, β-aminobisphosphonate already marketed, was used as reference. These results are of interest since they represent a new and simple way to sythesize α-aminobisphosphonates with a free COOH group increased by R2 functionalisable and opening up the possibility of using the molecular docking to facilitate the design of other, novel FFPS inhibitors. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=drug%20research" title="drug research">drug research</a>, <a href="https://publications.waset.org/abstracts/search?q=cancer" title=" cancer"> cancer</a>, <a href="https://publications.waset.org/abstracts/search?q=%CE%B1-amino%20bisphosphonates" title=" α-amino bisphosphonates"> α-amino bisphosphonates</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20docking" title=" molecular docking"> molecular docking</a> </p> <a href="https://publications.waset.org/abstracts/43154/molecular-docking-and-synthesis-of-nitrogen-containing-bisphosphonates" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/43154.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">271</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">191</span> Profile of Cortisol in Bali's Crossbreed Cows for 120 Hours Shipping Using Traditional Vessel</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Hindar%20Panguji">Hindar Panguji</a>, <a href="https://publications.waset.org/abstracts/search?q=Nichlah%20%20Rifqiyah"> Nichlah Rifqiyah</a>, <a href="https://publications.waset.org/abstracts/search?q=Irkham%20Widiono"> Irkham Widiono</a>, <a href="https://publications.waset.org/abstracts/search?q=Pudji%20Astuti"> Pudji Astuti</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Many transportations of livestock in Indonesia is still managed traditionally. Transportation involves several things that may cause stress, from a certain treatment or other factors, either externally or internally, that act as stressors. This study aimed to determine the profile of cortisol and IL-6 in female Bali breeding cattle transported for 120 hours using 100 GT traditional vessels with two floors and a capacity of 300-400 heads. Before transportation, all of the animals have got the vaccination. Blood samples from thirty cows were taken before transportation, during loading, during docking, and after transportation. ELISA method was used to analyze the concentration of cortisol and IL6. The averages of cortisol concentration before transportation, during loading, docking, and after transportation were 78.21±27.96 ng/mL, 90.78±30.91 ng/mL, 69.90±53.92 ng/mL and 69.34±32.03 ng/mL respectively. The average concentration of IL-6 before, during, docking and after transportation were 259.86±70.16 pg/mL, 315.41±64.21 pg/mL, 410.13±247.43 pg/mL dan 424.81±98.86 pg/mL. It was concluded there were no differences in cortisol concentrations and level of IL6 of each cow at different stages of transportation (p > 0.05) It would be possible that vaccination could reduce the fluctuation of cortisol. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=shipping" title="shipping">shipping</a>, <a href="https://publications.waset.org/abstracts/search?q=Bali%27s%20breed%20cows" title=" Bali's breed cows"> Bali's breed cows</a>, <a href="https://publications.waset.org/abstracts/search?q=vessel" title=" vessel"> vessel</a>, <a href="https://publications.waset.org/abstracts/search?q=cortisol" title=" cortisol"> cortisol</a>, <a href="https://publications.waset.org/abstracts/search?q=IL6" title=" IL6"> IL6</a> </p> <a href="https://publications.waset.org/abstracts/73709/profile-of-cortisol-in-balis-crossbreed-cows-for-120-hours-shipping-using-traditional-vessel" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/73709.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">223</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">190</span> 2-Thioimidazole Analogues: Synthesis, in silico Studies and in vitro Anticancer and Antiprotozoal Evaluation</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Drashti%20G.%20Daraji">Drashti G. Daraji</a>, <a href="https://publications.waset.org/abstracts/search?q=Rosa%20E.%20Moo-Puc"> Rosa E. Moo-Puc</a>, <a href="https://publications.waset.org/abstracts/search?q=Hitesh%20D.%20Patel"> Hitesh D. Patel</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Substituted 2-Thioimidazole analogues have been synthesized and confirmed by advanced spectroscopic techniques. Among them, ten compounds have been selected and evaluated for their in vitro anti-cancer activity at the National Cancer Institute (NCI) for testing against a panel of 60 different human tumor cell lines derived from nine neoplastic cancer types. Furthermore, synthesized compounds were tested for their in vitro antiprotozoal activity, and none of them exhibited significant potency against antiprotozoans. It was observed that the tested all compounds seem effective on the UACC-62 melanoma cancer cell line as compared to other cancer cell lines and also exhibited the least potent in the Non-Small Cell Lung Cancer cell line in one-dose screening. In silico studies of these derivatives were carried out by molecular docking techniques and Absorption, Distribution, Metabolism, and Excretion (ADME) using Schrödinger software to find potent B-Raf kinase inhibitor (PDB ID: 3OG7). All the compounds have been performed for docking study; Compound D4 has a good docking score for melanoma cancer as compared with other. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=anticancer%20activity" title="anticancer activity">anticancer activity</a>, <a href="https://publications.waset.org/abstracts/search?q=cancer%20cell%20line" title=" cancer cell line"> cancer cell line</a>, <a href="https://publications.waset.org/abstracts/search?q=2-thio%20imidazole" title=" 2-thio imidazole"> 2-thio imidazole</a>, <a href="https://publications.waset.org/abstracts/search?q=one-dose%20assay" title=" one-dose assay"> one-dose assay</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20docking" title=" molecular docking"> molecular docking</a> </p> <a href="https://publications.waset.org/abstracts/112257/2-thioimidazole-analogues-synthesis-in-silico-studies-and-in-vitro-anticancer-and-antiprotozoal-evaluation" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/112257.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">143</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">189</span> Docking and Dynamic Molecular Study of Isoniazid Derivatives as Anti-Tuberculosis Drug Candidate</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Richa%20Mardianingrum">Richa Mardianingrum</a>, <a href="https://publications.waset.org/abstracts/search?q=Srie%20R.%20N.%20Endah"> Srie R. N. Endah</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this research, we have designed four isoniazid derivatives i.e., isonicotinohydrazide (1-isonicotinoyl semicarbazide, 1-thiosemi isonicotinoyl carbazide, N '-(1,3-dimethyl-1 h-pyrazole-5-carbonyl) isonicotino hydrazide, and N '-(1,2,3- 4-thiadiazole-carbonyl) isonicotinohydrazide. The docking and molecular dynamic have performed to them in order to study its interaction with Mycobacterium tuberculosis Enoyl-Acyl Carrier Protein Reductase (InhA). Based on this research, all of the compounds were predicted to have a stable interaction with Mycobacterium tuberculosis Enoyl-Acyl Carrier Protein Reductase (INHA) receptor, so they could be used as an anti-tuberculosis drug candidate. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=anti-tuberculosis" title="anti-tuberculosis">anti-tuberculosis</a>, <a href="https://publications.waset.org/abstracts/search?q=docking" title=" docking"> docking</a>, <a href="https://publications.waset.org/abstracts/search?q=Inhibin%20alpha%20subunit" title=" Inhibin alpha subunit"> Inhibin alpha subunit</a>, <a href="https://publications.waset.org/abstracts/search?q=InhA" title=" InhA"> InhA</a>, <a href="https://publications.waset.org/abstracts/search?q=inhibition" title=" inhibition"> inhibition</a>, <a href="https://publications.waset.org/abstracts/search?q=synthesis" title=" synthesis"> synthesis</a>, <a href="https://publications.waset.org/abstracts/search?q=isonicotinohydrazide" title=" isonicotinohydrazide"> isonicotinohydrazide</a> </p> <a href="https://publications.waset.org/abstracts/92270/docking-and-dynamic-molecular-study-of-isoniazid-derivatives-as-anti-tuberculosis-drug-candidate" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/92270.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">180</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">188</span> Control of a Stewart Platform for Minimizing Impact Energy in Simulating Spacecraft Docking Operations</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Leonardo%20Herrera">Leonardo Herrera</a>, <a href="https://publications.waset.org/abstracts/search?q=Shield%20B.%20Lin"> Shield B. Lin</a>, <a href="https://publications.waset.org/abstracts/search?q=Stephen%20J.%20Montgomery-Smith"> Stephen J. Montgomery-Smith</a>, <a href="https://publications.waset.org/abstracts/search?q=Ziraguen%20O.%20Williams"> Ziraguen O. Williams</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Three control algorithms: Proportional-Integral-Derivative, Linear-Quadratic-Gaussian, and Linear-Quadratic-Gaussian with the shift, were applied to the computer simulation of a one-directional dynamic model of a Stewart Platform. The goal was to compare the dynamic system responses under the three control algorithms and to minimize the impact energy when simulating spacecraft docking operations. Equations were derived for the control algorithms and the input and output of the feedback control system. Using MATLAB, Simulink diagrams were created to represent the three control schemes. A switch selector was used for the convenience of changing among different controllers. The simulation demonstrated the controller using the algorithm of Linear-Quadratic-Gaussian with the shift resulting in the lowest impact energy. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=controller" title="controller">controller</a>, <a href="https://publications.waset.org/abstracts/search?q=Stewart%20platform" title=" Stewart platform"> Stewart platform</a>, <a href="https://publications.waset.org/abstracts/search?q=docking%20operation" title=" docking operation"> docking operation</a>, <a href="https://publications.waset.org/abstracts/search?q=spacecraft" title=" spacecraft"> spacecraft</a> </p> <a href="https://publications.waset.org/abstracts/185802/control-of-a-stewart-platform-for-minimizing-impact-energy-in-simulating-spacecraft-docking-operations" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/185802.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">51</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">187</span> In Silico Study of Antiviral Drugs Against Three Important Proteins of Sars-Cov-2 Using Molecular Docking Method</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Alireza%20Jalalvand">Alireza Jalalvand</a>, <a href="https://publications.waset.org/abstracts/search?q=Maryam%20Saleh"> Maryam Saleh</a>, <a href="https://publications.waset.org/abstracts/search?q=Somayeh%20Behjat%20Khatouni"> Somayeh Behjat Khatouni</a>, <a href="https://publications.waset.org/abstracts/search?q=Zahra%20Bahri%20Najafi"> Zahra Bahri Najafi</a>, <a href="https://publications.waset.org/abstracts/search?q=Foroozan%20Fatahinia"> Foroozan Fatahinia</a>, <a href="https://publications.waset.org/abstracts/search?q=Narges%20Ismailzadeh"> Narges Ismailzadeh</a>, <a href="https://publications.waset.org/abstracts/search?q=Behrokh%20Farahmand"> Behrokh Farahmand</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Object: In the last two decades, the recent outbreak of Coronavirus (SARS-CoV-2) imposed a global pandemic in the world. Despite the increasing prevalence of the disease, there are no effective drugs to treat it. A suitable and rapid way to afford an effective drug and treat the global pandemic is a computational drug study. This study used molecular docking methods to examine the potential inhibition of over 50 antiviral drugs against three fundamental proteins of SARS-CoV-2. METHODS: Through a literature review, three important proteins (a key protease, RNA-dependent RNA polymerase (RdRp), and spike) were selected as drug targets. Three-dimensional (3D) structures of protease, spike, and RdRP proteins were obtained from the Protein Data Bank. Protein had minimal energy. Over 50 antiviral drugs were considered candidates for protein inhibition and their 3D structures were obtained from drug banks. The Autodock 4.2 software was used to define the molecular docking settings and run the algorithm. RESULTS: Five drugs, including indinavir, lopinavir, saquinavir, nelfinavir, and remdesivir, exhibited the highest inhibitory potency against all three proteins based on the binding energies and drug binding positions deduced from docking and hydrogen-bonding analysis. Conclusions: According to the results, among the drugs mentioned, saquinavir and lopinavir showed the highest inhibitory potency against all three proteins compared to other drugs. It may enter laboratory phase studies as a dual-drug treatment to inhibit SARS-CoV-2. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=covid-19" title="covid-19">covid-19</a>, <a href="https://publications.waset.org/abstracts/search?q=drug%20repositioning" title=" drug repositioning"> drug repositioning</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20docking" title=" molecular docking"> molecular docking</a>, <a href="https://publications.waset.org/abstracts/search?q=lopinavir" title=" lopinavir"> lopinavir</a>, <a href="https://publications.waset.org/abstracts/search?q=saquinavir" title=" saquinavir"> saquinavir</a> </p> <a href="https://publications.waset.org/abstracts/165518/in-silico-study-of-antiviral-drugs-against-three-important-proteins-of-sars-cov-2-using-molecular-docking-method" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/165518.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">88</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">186</span> In-Silico Investigation of Phytochemicals from Ocimum Sanctum as Plausible Antiviral Agent in COVID-19</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Dileep%20Kumar">Dileep Kumar</a>, <a href="https://publications.waset.org/abstracts/search?q=Janhavi%20Ramchandra%20Rao%20Kumar"> Janhavi Ramchandra Rao Kumar</a>, <a href="https://publications.waset.org/abstracts/search?q=Rao"> Rao</a> </p> <p class="card-text"><strong>Abstract:</strong></p> COVID-19 has ravaged the globe, and it is spreading its Spectre day by day. In the absence of established drugs, this disease has created havoc. Some of the infected persons are symptomatic or asymptomatic. The respiratory system, cardiac system, digestive system, etc. in human beings are affected by this virus. In our present investigation, we have undertaken a study of the Indian Ayurvedic herb, Ocimum sanctum against SARS-CoV-2 using molecular docking and dynamics studies. The docking analysis was performed on the Glide module of Schrödinger suite on two different proteins from SARS-CoV-2 viz. NSP15 Endoribonuclease and spike receptor-binding domain. MM-GBSA based binding free energy calculations also suggest the most favorable binding affinities of carvacrol, β elemene, and β caryophyllene with binding energies of −61.61, 58.23, and −54.19 Kcal/mol respectively with spike receptor-binding domain and NSP15 Endoribonuclease. It rekindles our hope for the design and development of new drug candidates for the treatment of COVID19. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=molecular%20docking" title="molecular docking">molecular docking</a>, <a href="https://publications.waset.org/abstracts/search?q=COVID-19" title=" COVID-19"> COVID-19</a>, <a href="https://publications.waset.org/abstracts/search?q=ocimum%20sanctum" title=" ocimum sanctum"> ocimum sanctum</a>, <a href="https://publications.waset.org/abstracts/search?q=binding%20energy" title=" binding energy"> binding energy</a> </p> <a href="https://publications.waset.org/abstracts/130061/in-silico-investigation-of-phytochemicals-from-ocimum-sanctum-as-plausible-antiviral-agent-in-covid-19" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/130061.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">187</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">185</span> Binding Studies of Complexes of Anticancer Drugs with DNA and Enzymes Involved in DNA Replication Using Molecular Docking and Cell Culture Techniques</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Fouzia%20Perveen">Fouzia Perveen</a>, <a href="https://publications.waset.org/abstracts/search?q=Rumana%20Qureshi"> Rumana Qureshi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The presently studied twelve anticancer drugs are the cytotoxic agents which inhibit the replication of DNA and activity of enzymes involved in DNA replication namely topoisomerase-II, polymerase and helicase and have shown remarkable anticancer activity in clinical trials. In this study, we performed molecular docking studies of twelve antitumor drugs against DNA and DNA enzymes in the presence and absence of ascorbic acid (AA) and developed the quantitative structure-activity relationship (QSAR) model for anticancer activity screening. A number of electronic and steric descriptors were calculated using MOE software package. QSAR was established showing a correlation of binding strength with various physicochemical descriptors. Out of these twelve, eight cytotoxic drugs were tested on Non-Small Cell Lung Cancer cell lines (H-157 and H-1299) in the absence and presence of ascorbic acid and experimental IC50 values were calculated. From the docking studies, binding constants were calculated indicating the strength of drug-DNA and drug-enzyme complex formation and it was correlated to the IC50 values (both experimental and theoretical). These results can offer useful references for directing the molecular design of DNA enzyme inhibitor with improved anticancer activity. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=ascorbic%20acid" title="ascorbic acid">ascorbic acid</a>, <a href="https://publications.waset.org/abstracts/search?q=binding%20constant" title=" binding constant"> binding constant</a>, <a href="https://publications.waset.org/abstracts/search?q=cytotoxic%20agents" title=" cytotoxic agents"> cytotoxic agents</a>, <a href="https://publications.waset.org/abstracts/search?q=cell%20culture" title=" cell culture"> cell culture</a>, <a href="https://publications.waset.org/abstracts/search?q=DNA" title=" DNA"> DNA</a>, <a href="https://publications.waset.org/abstracts/search?q=DNA%20enzymes" title=" DNA enzymes"> DNA enzymes</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20docking" title=" molecular docking"> molecular docking</a> </p> <a href="https://publications.waset.org/abstracts/23535/binding-studies-of-complexes-of-anticancer-drugs-with-dna-and-enzymes-involved-in-dna-replication-using-molecular-docking-and-cell-culture-techniques" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/23535.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">427</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">184</span> Structure-Based Virtual Screening to Identify CLDN4 Inhibitors</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Jayanthi%20Sivaraman">Jayanthi Sivaraman</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Claudins are the important components of the tight junctions that play a key role in paracellular permeability. Among various members of Claudin family, Claudin 4 (CLDN4) is found to be overexpressed in ovarian, pancreatic carcinomas and other epithelial malignancies. Therefore, in this study, an attempt has been made to identify potent inhibitors for CLDN4 from the ZINC database using virtual screening, molecular docking and molecular dynamics simulations. A well refined molecular model of CLDN4 was built using Prime of Schrodinger v10.2(Template- PDB ID: 4P79). Approximately, 6 million compounds from ZINC database are subjected to high-throughput virtual screening (HTVS) against the active site of CLDN4. Molecular docking using GLIDE predicted ARG31, ASN142, ASP146 and ARG158 as critically important residues. Furthermore, three compounds from ZINC database (ZINC96331839, ZINC36533519 and ZINC75819394) showed highly promising ADME properties and binding affinity with stable conformation. The therapeutic efficiency of these lead compounds is evaluated and confirmed by in-vitro and in-vivo studies which leads to the development of novel anti-cancer drugs. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=ADME%20property" title="ADME property">ADME property</a>, <a href="https://publications.waset.org/abstracts/search?q=inhibitors" title=" inhibitors"> inhibitors</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20docking" title=" molecular docking"> molecular docking</a>, <a href="https://publications.waset.org/abstracts/search?q=virtual%20screening" title=" virtual screening"> virtual screening</a> </p> <a href="https://publications.waset.org/abstracts/56042/structure-based-virtual-screening-to-identify-cldn4-inhibitors" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/56042.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">333</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">183</span> N₂O₂ Salphen-Like Ligand and Its Pd(II), Ag(I) and Cu(II) Complexes as Potentially Anticancer Agents: Design, Synthesis, Antimicrobial, CT-DNA Binding and Molecular Docking</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Laila%20H.%20Abdel-Rahman">Laila H. Abdel-Rahman</a>, <a href="https://publications.waset.org/abstracts/search?q=Mohamed%20Shaker%20S.%20Adam"> Mohamed Shaker S. Adam</a>, <a href="https://publications.waset.org/abstracts/search?q=Ahmed%20M.%20Abu-Dief"> Ahmed M. Abu-Dief</a>, <a href="https://publications.waset.org/abstracts/search?q=Hanan%20El-Sayed%20Ahmed"> Hanan El-Sayed Ahmed</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this investigation, Cu(II), Pd(II) and Ag(I) complexes with the tetra-dentate DSPH Schiff base ligand were synthesized. The DSPH Schiff base and its complexes were characterized by using different physicochemical and spectral analysis. The results revealed that the metal ions coordinated with DSPH ligand through azomethine nitrogen and phenolic oxygen. Cu(II), Pd(II) and Ag(I) complexes are present in a 1:1 molar ratio. Pd(II) and Ag(I) complexes have square planar geometries while, Cu(II) has a distorted octahedral (Oh) geometry. All investigated complexes are nonelectrolytes. The investigated compounds were tested against different strains of bacteria and fungi. Both prepared compounds showed good results of inhibition against the selected pathogenic microorganism. Moreover, the interaction of investigated complexes with CT-DNA was studied via various techniques and the binding modes are mainly intercalative and grooving modes. Operating Environment MOE package was used to do docking studies for the investigated complexes to explore the potential binding mode and energy. Furthermore, the growth inhibitory effect of the investigated compounds was examined on some cancer cells lines. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=tetradentate" title="tetradentate">tetradentate</a>, <a href="https://publications.waset.org/abstracts/search?q=antimicrobial" title=" antimicrobial"> antimicrobial</a>, <a href="https://publications.waset.org/abstracts/search?q=CT-DNA%20interaction" title=" CT-DNA interaction"> CT-DNA interaction</a>, <a href="https://publications.waset.org/abstracts/search?q=docking" title=" docking"> docking</a>, <a href="https://publications.waset.org/abstracts/search?q=anticancer" title=" anticancer"> anticancer</a> </p> <a href="https://publications.waset.org/abstracts/95277/n2o2-salphen-like-ligand-and-its-pdii-agi-and-cuii-complexes-as-potentially-anticancer-agents-design-synthesis-antimicrobial-ct-dna-binding-and-molecular-docking" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/95277.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">243</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">182</span> Fast Return Path Planning for Agricultural Autonomous Terrestrial Robot in a Known Field</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Carlo%20Cernicchiaro">Carlo Cernicchiaro</a>, <a href="https://publications.waset.org/abstracts/search?q=Pedro%20D.%20Gaspar"> Pedro D. Gaspar</a>, <a href="https://publications.waset.org/abstracts/search?q=Martim%20L.%20Aguiar"> Martim L. Aguiar</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The agricultural sector is becoming more critical than ever in view of the expected overpopulation of the Earth. The introduction of robotic solutions in this field is an increasingly researched topic to make the most of the Earth's resources, thus going to avoid the problems of wear and tear of the human body due to the harsh agricultural work, and open the possibility of a constant careful processing 24 hours a day. This project is realized for a terrestrial autonomous robot aimed to navigate in an orchard collecting fallen peaches below the trees. When it receives the signal indicating the low battery, it has to return to the docking station where it will replace its battery and then return to the last work point and resume its routine. Considering a preset path in orchards with tree rows with variable length by which the robot goes iteratively using the algorithm D*. In case of low battery, the D* algorithm is still used to determine the fastest return path to the docking station as well as to come back from the docking station to the last work point. MATLAB simulations were performed to analyze the flexibility and adaptability of the developed algorithm. The simulation results show an enormous potential for adaptability, particularly in view of the irregularity of orchard field, since it is not flat and undergoes modifications over time from fallen branch as well as from other obstacles and constraints. The D* algorithm determines the best route in spite of the irregularity of the terrain. Moreover, in this work, it will be shown a possible solution to improve the initial points tracking and reduce time between movements. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=path%20planning" title="path planning">path planning</a>, <a href="https://publications.waset.org/abstracts/search?q=fastest%20return%20path" title=" fastest return path"> fastest return path</a>, <a href="https://publications.waset.org/abstracts/search?q=agricultural%20autonomous%20terrestrial%20robot" title=" agricultural autonomous terrestrial robot"> agricultural autonomous terrestrial robot</a>, <a href="https://publications.waset.org/abstracts/search?q=docking%20station" title=" docking station"> docking station</a> </p> <a href="https://publications.waset.org/abstracts/96930/fast-return-path-planning-for-agricultural-autonomous-terrestrial-robot-in-a-known-field" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/96930.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">134</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">181</span> Synthesis, Molecular-Docking, and Biological Evaluation of Thiazolopyrimidine Carboxylates as Potential Antidiabetic and Antibacterial Agents</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Iram%20Batool">Iram Batool</a>, <a href="https://publications.waset.org/abstracts/search?q=Aamer%20Saeed"> Aamer Saeed</a>, <a href="https://publications.waset.org/abstracts/search?q=Irfan%20Zia%20Qureshi"> Irfan Zia Qureshi</a>, <a href="https://publications.waset.org/abstracts/search?q=Ayesha%20Razzaq"> Ayesha Razzaq</a>, <a href="https://publications.waset.org/abstracts/search?q=Saima%20Kalsoom"> Saima Kalsoom</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Heterocyclic compounds analogues and their derivatives have attracted strong interest in medicinal chemistry due to their biological and pharmacological properties. A series of new thiazolopyrimidine carboxylates were conveniently synthesized by one-pot three-component reaction of ethyl acetoacetate, 2-aminothiazole and benzaldehyde substituted with electron-donating and electron-withdrawing groups in order to find some more potent antidiabetic and antibacterial drugs. The structures of synthesized compounds were characterized by elemental analysis, IR, 1H NMR, 13C NMR spectroscopy. An in vitro antidiabetic effect was evaluated in adult male BALB/c mice and antibacterial activities were tested against Micrococcus luteus, Salmonella typhimurium, Bacillus subtilis, Bordetella bronchiseptica and Escherichia coli. Some of the tested compounds proved to possess good to excellent activities more than the reference drugs. An in silico molecular docking was also performed on synthesized compounds. The current study is expected to provide useful insights into the design of antidiabetic and antibacterial drugs and understanding the mechanism by which such drugs interact with RNA and diabetes target and exert their biochemical action. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=antidiabetic" title="antidiabetic">antidiabetic</a>, <a href="https://publications.waset.org/abstracts/search?q=antibacterial" title=" antibacterial"> antibacterial</a>, <a href="https://publications.waset.org/abstracts/search?q=MOE%20docking" title=" MOE docking"> MOE docking</a>, <a href="https://publications.waset.org/abstracts/search?q=thiazolopyrimidine" title=" thiazolopyrimidine"> thiazolopyrimidine</a> </p> <a href="https://publications.waset.org/abstracts/24188/synthesis-molecular-docking-and-biological-evaluation-of-thiazolopyrimidine-carboxylates-as-potential-antidiabetic-and-antibacterial-agents" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/24188.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">457</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">180</span> Prediction of Binding Free Energies for Dyes Removal Using Computational Chemistry</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=R.%20Chanajaree">R. Chanajaree</a>, <a href="https://publications.waset.org/abstracts/search?q=D.%20Luanwiset"> D. Luanwiset</a>, <a href="https://publications.waset.org/abstracts/search?q=K.%20Pongpratea"> K. Pongpratea</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Dye removal is an environmental concern because the textile industries have been increasing by world population and industrialization. Adsorption is the technique to find adsorbents to remove dyes from wastewater. This method is low-cost and effective for dye removal. This work tries to develop effective adsorbents using the computational approach because it will be able to predict the possibility of the adsorbents for specific dyes in terms of binding free energies. The computational approach is faster and cheaper than the experimental approach in case of finding the best adsorbents. All starting structures of dyes and adsorbents are optimized by quantum calculation. The complexes between dyes and adsorbents are generated by the docking method. The obtained binding free energies from docking are compared to binding free energies from the experimental data. The calculated energies can be ranked as same as the experimental results. In addition, this work also shows the possible orientation of the complexes. This work used two experimental groups of the complexes of the dyes and adsorbents. In the first group, there are chitosan (adsorbent) and two dyes (reactive red (RR) and direct sun yellow (DY)). In the second group, there are poly(1,2-epoxy-3-phenoxy) propane (PEPP), which is the adsorbent, and 2 dyes of bromocresol green (BCG) and alizarin yellow (AY). <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=dyes%20removal" title="dyes removal">dyes removal</a>, <a href="https://publications.waset.org/abstracts/search?q=binding%20free%20energies" title=" binding free energies"> binding free energies</a>, <a href="https://publications.waset.org/abstracts/search?q=quantum%20calculation" title=" quantum calculation"> quantum calculation</a>, <a href="https://publications.waset.org/abstracts/search?q=docking" title=" docking"> docking</a> </p> <a href="https://publications.waset.org/abstracts/115037/prediction-of-binding-free-energies-for-dyes-removal-using-computational-chemistry" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/115037.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">154</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">179</span> Synthesis, Inhibitory Activity, and Molecular Modelling of 2-Hydroxy-3-Oxo-3-Phenylpropionate Derivatives as HIV-1-Integrase Inhibitors</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=O.%20J.%20Jesumoroti">O. J. Jesumoroti</a>, <a href="https://publications.waset.org/abstracts/search?q=Faridoon"> Faridoon</a>, <a href="https://publications.waset.org/abstracts/search?q=R.%20Klein"> R. Klein</a>, <a href="https://publications.waset.org/abstracts/search?q=K.%20A.%20Iobb"> K. A. Iobb</a>, <a href="https://publications.waset.org/abstracts/search?q=D.%20Mnkadhla"> D. Mnkadhla</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20C.%20Hoppe"> H. C. Hoppe</a>, <a href="https://publications.waset.org/abstracts/search?q=P.%20T.%20Kaye"> P. T. Kaye </a> </p> <p class="card-text"><strong>Abstract:</strong></p> The 1, 3-aryl diketo acids (DKA) based agents represent an important class of HIV integrase (IN) strand transfer inhibitors. In other to study the chelating role of the divalent metal ion in the inhibition of IN strand transfer, we designed and synthesized a series of 2-hydroxy-3-oxo-3-phenyl propionate derivatives with the notion that such compounds could interact with the divalent ion in the active site of IN. The synthetic sequence to the desired compounds involves the concept of Doebner knoevenagel condensation, Fischer esterification and ketohydroxylation using neuclophilic re-oxidant; compounds were characterized by their IR, IHNMR, 13CNMR, HRMS spectroscopic data and melting point determination. Also, molecular docking was employed in this study and it was revealed that there is interaction with the active site of the enzyme. However, there is disparity in the corresponding anti-HIV activity determined by the experimental bioassay. These compounds lack potency at low micromolar concentration when compared to the results of the docking studies. Nevertheless, the results of the study suggest modification of the aryl ring with one or two hydroxyl groups to improve the inhibitory activity. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=anti-HIV-1%20integrase" title="anti-HIV-1 integrase">anti-HIV-1 integrase</a>, <a href="https://publications.waset.org/abstracts/search?q=ketohydroxylation" title=" ketohydroxylation"> ketohydroxylation</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20docking" title=" molecular docking"> molecular docking</a>, <a href="https://publications.waset.org/abstracts/search?q=propionate%20derivatives" title=" propionate derivatives "> propionate derivatives </a> </p> <a href="https://publications.waset.org/abstracts/44981/synthesis-inhibitory-activity-and-molecular-modelling-of-2-hydroxy-3-oxo-3-phenylpropionate-derivatives-as-hiv-1-integrase-inhibitors" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/44981.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">194</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">178</span> Synthesis, Characterization, and Biological Evaluation of 1,3,4-Mercaptooxadiazole Ether Derivatives Analogs as Antioxidant, Cytotoxic, and Molecular Docking Studies</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Desta%20Gebretekle%20Shiferaw">Desta Gebretekle Shiferaw</a>, <a href="https://publications.waset.org/abstracts/search?q=Balakrishna%20Kalluraya"> Balakrishna Kalluraya</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Oxadiazoles and their derivatives with thioether functionalities represent a new and exciting class of physiologically active heterocyclic compounds. Several molecules with these moieties play a vital role in pharmaceuticals because of their diverse biological activities. This paper describes a new class of 1,3,4- oxadiazole-2-thioethers with acetophenone, coumarin, and N-phenyl acetamide residues (S-alkylation), with the hope that the addition of various biologically active molecules will have a synergistic effect on anticancer activity. The structure of the synthesized title compounds was determined by the combined methods of IR, proton-NMR, carbon-13-NMR, and mass spectrometry. Further, all the newly prepared molecules were assessed against their antioxidant activity. Furthermore, four compounds were assessed for their molecular docking interactions and cytotoxicity activity. The synthesized derivatives have shown moderate antioxidant activity compared to the standard BHA. The IC50 of the tilted molecules (11b, 11c, 13b, and 14b) observed for in vitro anti-cancer activities were 11.20, 15.73, 59.61, and 27.66 g/ml at 72-hour treatment time against the A549 cell lines, respectively. The tested compounds' biological evaluation showed that 11b is the most effective molecule in the series. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=antioxidant%20activity" title="antioxidant activity">antioxidant activity</a>, <a href="https://publications.waset.org/abstracts/search?q=cytotoxicity%20activity" title=" cytotoxicity activity"> cytotoxicity activity</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20docking" title=" molecular docking"> molecular docking</a>, <a href="https://publications.waset.org/abstracts/search?q=1" title=" 1"> 1</a>, <a href="https://publications.waset.org/abstracts/search?q=3" title=" 3"> 3</a>, <a href="https://publications.waset.org/abstracts/search?q=4-Oxadiazole-2%20thioether%20derivatives" title=" 4-Oxadiazole-2 thioether derivatives"> 4-Oxadiazole-2 thioether derivatives</a> </p> <a href="https://publications.waset.org/abstracts/160395/synthesis-characterization-and-biological-evaluation-of-134-mercaptooxadiazole-ether-derivatives-analogs-as-antioxidant-cytotoxic-and-molecular-docking-studies" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/160395.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">89</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">177</span> Homology Modelling of Beta Defensin 3 of Bos taurus and Its Docking Studies with Molecules Responsible for Formation of Biofilm</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ravinder%20Singh">Ravinder Singh</a>, <a href="https://publications.waset.org/abstracts/search?q=Ankita%20Gurao"> Ankita Gurao</a>, <a href="https://publications.waset.org/abstracts/search?q=Saroj%20Bandhan"> Saroj Bandhan</a>, <a href="https://publications.waset.org/abstracts/search?q=Sudhir%20Kumar%20Kashyap"> Sudhir Kumar Kashyap </a> </p> <p class="card-text"><strong>Abstract:</strong></p> The Bos taurus Beta defensin 3 is a defensin peptide secreted by neutrophils and epithelial that exhibits anti-microbial activity. It is one of the crucial components forming an innate defense against intra mammary infections in livestock. The beta defensin 3 by virtue of its anti-microbial activity inhibits major mastitis pathogens including Staphylococcus aureus and Pseudomonas aeruginosa etc, which are also responsible for biofilm formation leading to antibiotic resistance phenomenon. Therefore, the defensin may prove as a non-conventional option to treat mastitis. In this study, computational analysis has been performed including sequence comparison among species and homology modeling of Bos taurus beta defensin 3 protein. The assessments of protein structure were done using the protein structure and model assessment tools integrated in Swiss Model server, which employs various local and global quality evaluation parameters. Further, molecular docking was also carried out between the defensin peptide and the components of biofilm to gain insight into various interactions and structural differences crucial for functionality of this protein. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=beta%20defensin%203" title="beta defensin 3">beta defensin 3</a>, <a href="https://publications.waset.org/abstracts/search?q=bos%20taurus" title=" bos taurus"> bos taurus</a>, <a href="https://publications.waset.org/abstracts/search?q=docking" title=" docking"> docking</a>, <a href="https://publications.waset.org/abstracts/search?q=homology%20modeling" title=" homology modeling"> homology modeling</a> </p> <a href="https://publications.waset.org/abstracts/64346/homology-modelling-of-beta-defensin-3-of-bos-taurus-and-its-docking-studies-with-molecules-responsible-for-formation-of-biofilm" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/64346.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">290</span> </span> </div> </div> <ul class="pagination"> <li class="page-item disabled"><span class="page-link">&lsaquo;</span></li> <li class="page-item active"><span class="page-link">1</span></li> <li class="page-item"><a class="page-link" href="https://publications.waset.org/abstracts/search?q=MOE%20docking&page=2">2</a></li> <li class="page-item"><a class="page-link" href="https://publications.waset.org/abstracts/search?q=MOE%20docking&page=3">3</a></li> <li class="page-item"><a class="page-link" href="https://publications.waset.org/abstracts/search?q=MOE%20docking&page=4">4</a></li> <li class="page-item"><a class="page-link" href="https://publications.waset.org/abstracts/search?q=MOE%20docking&page=5">5</a></li> <li class="page-item"><a class="page-link" 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