Withania somnifera phytochemicals possess SARS-CoV-2 RdRp and human TMPRSS2 protein binding potential

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dc.contributor.authorPrajapati, Kumari Sunita
dc.contributor.authorSingh, Atul Kumar
dc.contributor.authorKushwaha, Prem Prakash
dc.contributor.authorShuaib, Mohd
dc.contributor.authorMaurya, Santosh Kumar
dc.contributor.authorGupta, Sanjay
dc.contributor.authorSenapati, Sabyasachi
dc.contributor.authorSingh, Surya Pratap
dc.contributor.authorWaseem, Mohammad
dc.contributor.authorKumar, Shashank
dc.date.accessioned2024-01-21T10:54:06Z
dc.date.accessioned2024-08-14T07:40:51Z
dc.date.available2024-01-21T10:54:06Z
dc.date.available2024-08-14T07:40:51Z
dc.date.issued2022-06-15T00:00:00
dc.description.abstractAbstract: Coronavirus disease-19 (COVID-19) pandemic caused by severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2) has infected approximately 26�million people and caused more than 6�million deaths globally. Spike (S)-protein on the outer surface of the virus uses human trans-membrane serine protease-2 (TMPRSS2) to gain entry into the cell. Recent reports indicate that human dipeptidyl peptidase-4 inhibitors (DPP4 or CD26) could also be utilized to check the S-protein mediated viral entry into COVID-19 patients. RNA dependent RNA polymerase (RdRp) is another key virulence protein of SARS-CoV-2 life cycle. The study aimed to identify the potential anti-SARS-CoV-2 inhibitors present in Withania somnifera (Solanaceae) using computer aided drug discovery approach. Molecular docking results showed that flavone glycoside, sugar alcohol, and flavonoid present in W. somnifera showed ? 11.69, ? 11.61, ? 10.1, ? 7.71�kcal/mole binding potential against S-protein, CD26, RdRp, and TMPRSS2 proteins. The major standard inhibitors of the targeted proteins (Sitagliptin, VE607, Camostat mesylate, and Remdesivir) showed the ? 7.181, ? 6.6, ? 5.146, and ? 7.56�kcal/mole binding potential. Furthermore, the lead phytochemicals and standard inhibitors bound and non-bound RdRp and TMPRSS2 proteins were subjected to molecular dynamics (MD) simulation to study the complex stability and change in protein conformation. The result showed energetically favorable and stable complex formation in terms of RMSD, RMSF, SASA, Rg, and hydrogen bond formation. Drug likeness and physiochemical properties of the test compounds exhibited satisfactory results. Taken together, the present study suggests the presence of potential anti-SARS-CoV-2 phytochemicals in W. somnifera that requires further validation in in vitro and in vivo studies. Graphical Abstract: [Figure not available: see fulltext.] � 2022, The Author(s) under exclusive licence to Society for Plant Research.en_US
dc.identifier.doi10.1007/s42535-022-00404-4
dc.identifier.issn9704078
dc.identifier.urihttp://10.2.3.109/handle/32116/4216
dc.identifier.urlhttps://link.springer.com/10.1007/s42535-022-00404-4
dc.language.isoen_USen_US
dc.publisherSpringeren_US
dc.subjectPhytochemical, TMPRSS2en_US
dc.subjectRNA dependent RNA polymeraseen_US
dc.subjectSARS-CoV-2en_US
dc.subjectWithania somniferaen_US
dc.titleWithania somnifera phytochemicals possess SARS-CoV-2 RdRp and human TMPRSS2 protein binding potentialen_US
dc.title.journalVegetosen_US
dc.typeArticleen_US
dc.type.accesstypeOpen Accessen_US

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