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Search results for: bioisosteres
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class="col-md-9 mx-auto"> <form method="get" action="https://publications.waset.org/abstracts/search"> <div 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="bioisosteres"> <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> 2</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: bioisosteres</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">2</span> Similarity of the Disposition of the Electrostatic Potential of Tetrazole and Carboxylic Group to Investigate Their Bioisosteric Relationship</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Alya%20A.%20Arabi">Alya A. Arabi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Bioisosteres are functional groups that can be interchangeably used without affecting the potency of the drug. Bioisosteres have similar pharmacological properties. Bioisosterism is useful for modifying the physicochemical properties of a drug while obeying the Lipinski’s rules. Bioisosteres are key in optimizing the pharmacokinetic and pharmacodynamics properties of a drug. Tetrazole and carboxylate anions are non-classic bioisosteres. Density functional theory was used to obtain the wavefunction of the molecules and the optimized geometries. The quantum theory of atoms in molecules (QTAIM) was used to uncover the similarity of the average electron density in tetrazole and carboxylate anions. This similarity between the bioisosteres capped by a methyl group was valid despite the fact that the groups have different volumes, charges, energies, or electron populations. The biochemical correspondence of tetrazole and carboxylic acid was also determined to be a result of the similarity of the topography of the electrostatic potential (ESP). The ESP demonstrates the pharmacological and biochemical resemblance for a matching “key-and-lock” interaction. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=bioisosteres" title="bioisosteres">bioisosteres</a>, <a href="https://publications.waset.org/abstracts/search?q=carboxylic%20acid" title=" carboxylic acid"> carboxylic acid</a>, <a href="https://publications.waset.org/abstracts/search?q=density%20functional%20theory" title=" density functional theory"> density functional theory</a>, <a href="https://publications.waset.org/abstracts/search?q=electrostatic%20potential" title=" electrostatic potential"> electrostatic potential</a>, <a href="https://publications.waset.org/abstracts/search?q=tetrazole" title=" tetrazole"> tetrazole</a> </p> <a href="https://publications.waset.org/abstracts/22652/similarity-of-the-disposition-of-the-electrostatic-potential-of-tetrazole-and-carboxylic-group-to-investigate-their-bioisosteric-relationship" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/22652.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">435</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">1</span> Benzoxaboralone: A Boronic Acid with High Oxidative Stability and Utility in Biological Contexts</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Brian%20J.%20Graham">Brian J. Graham</a>, <a href="https://publications.waset.org/abstracts/search?q=Ronald%20T.%20Raines"> Ronald T. Raines</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The presence of a nearly vacant p orbital on boron endows boronic acids with unique abilities as a catalyst and ligand. An organocatalytic process has been developed for the conversion of biomass-derived sugars to 5-hydroxymethylfurfural, which is a platform chemical. Specifically, 2-carboxyphenylboronic acid (2-CPBA) has been shown to be an optimal catalyst for this process, promoting the desired transformation in the absence of metals. The attributes of 2-CPBA as a catalyst led to additional investigations of its structure and reactivity. 2-CPBA was found to exist as a cyclized benzoxaborolone adduct rather than a free carboxylic acid. This cyclization has profound consequences for the oxidative stability of the boronic acid. Stereoelectronic effects within the oxaborolone ring destabilize the oxidation transition state by reducing electron donation from the cyclic oxygen to the developing p orbital on boron. That leads to a 10,000-fold increase in oxidative stability while maintaining the normal reactivity of boronic acids toward diols (e.g., carbohydrates) and nucleophiles in proteins while also presenting numerous hydrogen-bond accepting and donating groups. Thus, benzoxaborolones are useful in catalysis, chemical biology, medicinal chemistry, and allied fields. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=bioisosteres" title="bioisosteres">bioisosteres</a>, <a href="https://publications.waset.org/abstracts/search?q=boronic%20acid" title=" boronic acid"> boronic acid</a>, <a href="https://publications.waset.org/abstracts/search?q=catalysis" title=" catalysis"> catalysis</a>, <a href="https://publications.waset.org/abstracts/search?q=oxidative%20stability" title=" oxidative stability"> oxidative stability</a>, <a href="https://publications.waset.org/abstracts/search?q=pharmacophore" title=" pharmacophore"> pharmacophore</a>, <a href="https://publications.waset.org/abstracts/search?q=stereoelectronic%20effects" title=" stereoelectronic effects"> stereoelectronic effects</a> </p> <a href="https://publications.waset.org/abstracts/140795/benzoxaboralone-a-boronic-acid-with-high-oxidative-stability-and-utility-in-biological-contexts" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/140795.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">189</span> </span> </div> </div> </div> </main> <footer> <div id="infolinks" class="pt-3 pb-2"> <div class="container"> <div style="background-color:#f5f5f5;" class="p-3"> <div class="row"> <div class="col-md-2"> <ul class="list-unstyled"> About <li><a href="https://waset.org/page/support">About Us</a></li> <li><a href="https://waset.org/page/support#legal-information">Legal</a></li> <li><a target="_blank" rel="nofollow" href="https://publications.waset.org/static/files/WASET-16th-foundational-anniversary.pdf">WASET celebrates its 16th foundational anniversary</a></li> </ul> 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