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• W3208360715 abstract "AbstractCoronavirus disease 2019 (COVID-19) has created huge social, economic and human health crises globally. Discovery of specific drugs has become a new challenge to the researcher. Structure-based virtual-screening of our in-house databank containing1102 phytochemicals of Zingiberaceae family was performed with main protease(Mpro), a crucial enzyme of SARS-CoV-2. Rigorous docking and ADME study of top-scored twenty hits resulted from VS was performed. Then 100 ns molecular dynamics followed by MMPBSA binding free energy(ΔGbind) calculation of A280 and KZ133 was also performed. These two hits showed good interactions with crucial amino acid residues of Mpro HIS-41 and CYS-145, excellent ADME properties, fair ΔGbind values (> ‒188.03 kj/mol), and average protein-ligand complex RMSD < apo-protein RMSD. Therefore, the seed extracts of Alpinia blepharocalyx and rhizome extracts Kaempferia angustifolia containing A280 and KZ133, respectively, may be useful against COVID-19 after the proper biological screening. These two novel scaffolds could be exploited as potent SARS-CoV-2-Mpro inhibitors.Keywords: COVID-19Zingiberaceaeantiviral plantmolecular dockingADMEMD simulation AcknowledgementsThe author BD is thankful to AMBER Software Administrator for providing AMBER20 software facility in order to conduct MD simulation.Disclosure statementThe authors declared that they have no conflict of interests." @default.
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• W3208360715 date "2021-10-25" @default.
• W3208360715 modified "2023-09-26" @default.
• W3208360715 title "Phytochemicals of Zingiberaceae family exhibit potentiality against SARS-CoV-2 main protease identified by a rational computer-aided drug design" @default.
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• W3208360715 doi "https://doi.org/10.1080/14786419.2021.1994563" @default.
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