119
Views
0
CrossRef citations to date
0
Altmetric
Research Articles

Analysis of medicinal and therapeutic potential of Withania somnifera derivatives against COVID-19

ORCID Icon, , , , , , , & show all
Pages 6883-6893 | Received 27 Feb 2022, Accepted 08 Aug 2022, Published online: 22 Aug 2022
 

Abstract

Apart from chemical and allopathic drugs, several medicinal plants contain phytochemicals that are potentially useful to counter the COVID-19 pandemic. Withania somnifera (Ashwagandha), which has a good effect on some viral infections, can be considered as a candidate against the virus. In the present study, thirty-nine natural compounds of Ashwagandha were investigated in terms of their binding to the important drug targets to treat the COVID-19. Although the molecular docking calculations reveal the binding affinities of the compounds to Mpro, TMPRSS2, NSP15, PLpro, Spike RBD + ACE2, RdRp and NSP12 as targets in controlling the coronavirus enzymes, Withanoside II is expected to be the most effective compound due to the high affinity in binding with many of considered targets. Furthermore, the Withanoside III, IV, V, X, and XI have favorable binding affinities as ligands with respect to the MM/GBSA calculations. The molecular dynamics simulations MD explore a stable hydrogen bond network between ligands and the active sites residues. Also, the dynamic fluctuations of the binding site residues verify their tight binding to ligands. Moreover, the stability of ligand-protein complexes is approved by the RMSD ranges lower than 0.5 Å in equilibration zone for all mentioned complexes. The TMPRSS2-Withanolide Q and Mpro-Withanoside IV complexes are the most stable pairs using the MM/GBSA calculations and MD simulation.

Communicated by Ramaswamy H. Sarma

Highlights

  • TMPRSS2 receptor in terms of human relative proteins and Mpro and NSP15 receptors on coronavirus itself target are the effective target for inhibitory effects of Withania somnifera compounds.

  • The highest binding affinity is related for WithanolideD, WithanolideQ, WithanosideIV, WithanosideIII, WithanosideV, WithanosideII, and 2,3-Didehydrosomnifericin ligands on the Spike RBD + ACE2, TMPRSS2, Mpro, PLpro, RdRp, NSP15, and NSP12 receptors, respectively.

  • Withanolide compounds on human related proteins targets and Withanoside structures on coronavirus itself receptors have the highest inhibitory potential.

  • Withanoside II ligand is expected to be the most effective compound due to the high affinity to bind to many considered targets.

  • The stability of ligand-protein complexes is approved by the RMSD ranges lower than 0.5 Å in equilibration zone for WithanolideQ-TMPRSS2 and WithanosideIV-Mpro complexes.

Disclosure statement

No potential conflict of interest was reported by the authors.

Correction Statement

This article has been corrected with minor changes. These changes do not impact the academic content of the article.

Log in via your institution

Log in to Taylor & Francis Online

PDF download + Online access

  • 48 hours access to article PDF & online version
  • Article PDF can be downloaded
  • Article PDF can be printed
USD 61.00 Add to cart

Issue Purchase

  • 30 days online access to complete issue
  • Article PDFs can be downloaded
  • Article PDFs can be printed
USD 1,074.00 Add to cart

* Local tax will be added as applicable

Related Research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.