Cheminformatics Bioprospection of Broad Spectrum Plant Secondary Metabolites Targeting the Spike Proteins of Omicron Variant and Wild-Type SARS-CoV-2.

ABSTRACT: The spike protein (SP) of SARS-CoV-2 (SC-2) is susceptible to high mutation and has contributed to the multiple waves of COVID-19 being experienced. Hence, targeting the SP remains a logical approach in the development of potent therapeutics against SARS-CoV-2. Here, a computational technique was adopted to identify broad-spectrum plant secondary metabolites with indigenous relevance in the management of respiratory infections against the SPs of the SC-2 wild- type (SC-2WT) and omicron variants. Following 100 ns molecular dynamic (MD) simulation and binding free energy calculation of the top five compounds identified through molecular docking, maysin (SC-2WT (-34.85 kcal/mol), omicron (-38.88 kcal/mol)) and geraniin (SC-2WT (-36.90 kcal/mol) omicron (-31.28 kcal/mol)) had better broad-spec

SUBMITTER: Aribisala JO 

PROVIDER: S-EPMC9611735 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature