In silico targeting of SARS-CoV-2 spike receptor-binding domain from different variants with chaga mushroom terpenoids

Document Type

Journal Article

Publication Date

1-1-2024

Journal

Journal of biomolecular structure & dynamics

Volume

42

Issue

2

DOI

10.1080/07391102.2023.2199084

Keywords

GRP78; RBD; SARS-CoV-2; chaga terpenoids; molecular docking; spike protein

Abstract

Terpenoids from the chaga mushroom have been identified as potential antiviral agents against SARS-CoV-2. This is because it can firmly bind to the viral spike receptor binding domain (RBD) and the auxiliary host cell receptor glucose-regulated protein 78 (GRP78). The current work examines the association of the chaga mushroom terpenoids with the RBD of various SARS-CoV-2 variants, including alpha, beta, gamma, delta, and omicron. This association was compared to the SARS-CoV-2 wild-type (WT) RBD using molecular docking analysis and molecular dynamics modeling. The outcomes demonstrated that the mutant RBDs, which had marginally greater average binding affinities (better binding) than the WT, were successfully inhibited by the chaga mushroom terpenoids. The results suggest that the chaga mushroom can be effective against various SARS-CoV-2 variants by targeting both the host-cell surface receptor GRP78 and the viral spike RBD.Communicated by Ramaswamy H. Sarma.

Department

Clinical Research and Leadership

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