The Omicron Variant BA.2.86.1 of SARS- 2 CoV-2 Demonstrates an Altered Interaction Network and Dynamic Features to Enhance the Interaction with the hACE2

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SARS- 2 CoV-2 Demonstrates an Altered Interaction Network and Dynamic Features to Enhance the Interaction with the hACE2</title> <meta name="description" content="The Omicron Variant BA.2.86.1 of SARS- 2 CoV-2 Demonstrates an Altered Interaction Network and Dynamic Features to Enhance the Interaction with the hACE2"> <meta name="keywords" content="SARS-CoV-2, molecular dynamic simulation, receptor binding domain, vaccine"> <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"> 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class="card"> <div class="card-body"><strong>Paper Count:</strong> 87395</div> </div> </div> </div> <div class="card publication-listing mt-3 mb-3"> <h5 class="card-header" style="font-size:.9rem">The Omicron Variant BA.2.86.1 of SARS- 2 CoV-2 Demonstrates an Altered Interaction Network and Dynamic Features to Enhance the Interaction with the hACE2</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Taimur%20Khan">Taimur Khan</a>, <a href="https://publications.waset.org/abstracts/search?q=Zakirullah"> Zakirullah</a>, <a href="https://publications.waset.org/abstracts/search?q=Muhammad%20Shahab"> Muhammad Shahab</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The SARS-CoV-2 variant BA.2.86 (Omicron) has emerged with unique mutations that may increase its transmission and infectivity. This study investigates how these mutations alter the Omicron receptor-binding domain's interaction network and dynamic properties (RBD) compared to the wild-type virus, focusing on its binding affinity to the human ACE2 (hACE2) receptor. Protein-protein docking and all-atom molecular dynamics simulations were used to analyze structural and dynamic differences. Despite the structural similarity to the wild-type virus, the Omicron variant exhibits a distinct interaction network involving new residues that enhance its binding capacity. The dynamic analysis reveals increased flexibility in the RBD, particularly in loop regions crucial for hACE2 interaction. Mutations significantly alter the secondary structure, leading to greater flexibility and conformational adaptability compared to the wild type. Binding free energy calculations confirm that the Omicron RBD has a higher binding affinity (-70.47 kcal/mol) to hACE2 than the wild-type RBD (-61.38 kcal/mol). These results suggest that the altered interaction network and enhanced dynamics of the Omicron variant contribute to its increased infectivity, providing insights for the development of targeted therapeutics and vaccines. <iframe src="https://publications.waset.org/abstracts/192479.pdf" style="width:100%; height:400px;" frameborder="0"></iframe> <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=SARS-CoV-2" title="SARS-CoV-2">SARS-CoV-2</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20dynamic%20simulation" title=" molecular dynamic simulation"> molecular dynamic simulation</a>, <a href="https://publications.waset.org/abstracts/search?q=receptor%20binding%20domain" title=" receptor binding domain"> receptor binding domain</a>, <a href="https://publications.waset.org/abstracts/search?q=vaccine" title=" vaccine"> vaccine</a> </p> <a href="https://publications.waset.org/abstracts/192479/the-omicron-variant-ba2861-of-sars-2-cov-2-demonstrates-an-altered-interaction-network-and-dynamic-features-to-enhance-the-interaction-with-the-hace2" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/192479.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">22</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 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The Omicron Variant BA.2.86.1 of SARS- 2 CoV-2 Demonstrates an Altered Interaction Network and Dynamic Features to Enhance the Interaction with the hACE2