In Silico Comparative Screening of Natural Flavonoids as High-Affinity Inhibitors of H5N1 Influenza Neuraminidase

In Silico Comparative Screening of Natural Flavonoids as High-Affinity Inhibitors of H5N1 Influenza Neuraminidase | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article In Silico Comparative Screening of Natural Flavonoids as High-Affinity Inhibitors of H5N1 Influenza Neuraminidase Akshay Suresh This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8446372/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract The avian influenza A (H5N1) virus poses a persistent global pandemic threat due to its high pathogenicity and the emergence of resistance to conventional neuraminidase inhibitors such as Oseltamivir. This study employs a computational "virtual screening" approach to evaluate the inhibitory potential of four natural flavonoids Epigallocatechin gallate (EGCG), Quercetin, Kaempferol, and Curcumin against the H5N1 Neuraminidase protein (PDB ID: 3B7E). These ligands were selected for their unique biochemical properties: EGCG (Epigallocatechin gallate) for its dense hydroxyl groups that facilitate hydrogen bonding, Quercetin for its ability to stabilize protein-ligand complexes, Kaempferol for its established antiviral targeting, and Curcumin for its precise geometric fit within enzymatic pockets. Molecular docking simulations conducted via AutoDock Vina revealed that all four natural ligands significantly outperformed Oseltamivir in binding affinity. Notably, EGCG exhibited the strongest binding energy at -9.2 kcal/mol, compared to -6.3 kcal/mol for the clinical control. These findings suggest that natural polyphenolic scaffolds provide a more robust interaction profile for neutralizing H5N1 and warrant urgent in vitro validation. Bioinformatics Computational Biology Virology Drug Discovery, Design, & Development Structural Biology H5N1 Neuraminidase Molecular Docking EGCG Curcumin Oseltamivir Virtual Screening Full Text Additional Declarations The authors declare no competing interests. Supplementary Files resultforpp.csv All Docking Results Cite Share Download PDF Status: Posted Version 1 posted You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. 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