Potential natural inhibitors as strong anti‐viral agents: rigid and sequential docking analysis
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Keywords:
COVID-19, DFT, Molecular docking, PhytochemicalsAbstract
Natural products have been the origin of numerous biologically active compounds in different fields, especially in the field of medicine. The synthesis of compounds produced from natural products is one approach for the wider use of natural substances in the development of new drugs. The present study accounts for the antiviral activity of most active and drug-like molecules from 14 herbal plants like ativisha, amla, aparajita, ashwagandha, kale, feverfew, giloy, adrak, kalamegha, neem, pippali, ghamra, tulsi, and turmeric. The inhibitory potential of these compounds was studied against the BF.7 variant of Omicron. The interactions of the compounds with the protein macromolecule were studied and accounted for by the hydrogen bond and hydrophobic interactions. Rigid and sequential molecular docking was performed to check the binding site on the protein and to understand the receptor-inhibitor binding mechanism. Nelfinavir, withaferin A, and hesperidin were the ligands that showed the highest binding affinities in the docking simulations (more than -10 kcal/mol). The binding mechanism of all the possible combinations of the top-ranked ligands (nelfinavir, withaferin A, and hesperidin) was analyzed using sequential docking, and the combination of withaferin A and hesperidin (W+H) was identified as the best combination with inhibition activities.
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