Phytochemicals present in Indian ginseng possess potential to inhibit SARS-CoV-2 virulence: A molecular docking and MD simulation study

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dc.contributor.authorKushwaha, Prem Prakash
dc.contributor.authorSingh, Atul Kumar
dc.contributor.authorPrajapati, Kumari Sunita
dc.contributor.authorShuaib, Mohd
dc.contributor.authorGupta, Sanjay
dc.contributor.authorKumar, Shashank
dc.date.accessioned2024-01-16T14:23:08Z
dc.date.accessioned2024-08-13T10:34:06Z
dc.date.available2024-01-16T14:23:08Z
dc.date.available2024-08-13T10:34:06Z
dc.date.issued2021-05-24T00:00:00
dc.description.abstractCoronaviruses are deadly and contagious pathogens that affects people in different ways. Researchers have increased their efforts in the development of antiviral agents against coronavirus targeting Mpro protein (main protease) as an effective drug target. The present study explores the inhibitory potential of characteristic and non-characteristic Withania somnifera (Indian ginseng) phytochemicals (n ? 100) against SARS-Cov-2 Mpro protein. Molecular docking studies revealed that certain W. somnifera compounds exhibit superior binding potential (?6.16 to ?12.27 kcal/mol) compared to the standard inhibitors (?2.55 to ?6.16 kcal/mol) including nelfinavir and lopinavir. The non-characteristic compounds (quercetin-3-rutinoside-7-glucoside, rutin and isochlorogenic acid B) exhibited higher inhibitory potential in comparison to characteristic W. somnifera compounds withanolide and withanone. Molecular dynamics (MD) simulation studies of the complex for 100 ns confirm favorable and stable binding of the lead molecule. The MMPBSA calculation of the last 10 ns of the protein-ligand complex trajectory exhibited stable binding of quercetin-3-rutinoside-7-glucoside at the active site of SARS-Cov-2 Mpro. Taken together, the study demonstrates that the non-characteristic compounds present in W. somnifera possess enhanced potential to bind SARS-Cov-2 Mpro active site. We further recommend in vitro and in vivo experimentation to validate the anti-SARS-CoV-2 potential of these lead molecules. � 2021 Elsevier Ltden_US
dc.identifier.doi10.1016/j.micpath.2021.104954
dc.identifier.issn8824010
dc.identifier.urihttps://doi.org/10.1016/j.micpath.2021.104954
dc.identifier.urihttp://10.2.3.109/handle/32116/2850
dc.language.isoen_USen_US
dc.publisherAcademic Pressen_US
dc.subjectAntiviralen_US
dc.subjectIn silico studiesen_US
dc.subjectM<sup>pro</sup>en_US
dc.subjectPhytochemicalsen_US
dc.subjectSARS-CoV-2en_US
dc.subjectWithania somniferaen_US
dc.titlePhytochemicals present in Indian ginseng possess potential to inhibit SARS-CoV-2 virulence: A molecular docking and MD simulation studyen_US
dc.title.journalMicrobial Pathogenesisen_US
dc.typeArticleen_US
dc.type.accesstypeOpen Accessen_US

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Biochemistry And Microbial Sciences - Research Publications