In-silico analysis of the inhibition of the SARS-CoV-2 main protease by some active compounds from selected African plants.

ABSTRACT:

Objectives

Over the years, Azadirachta indica, Mangifera indica, and Moringa oleifera have been shown to possess some antiviral characteristics. This study applies molecular docking techniques to assess inhibitory effects of some bioactive compounds from the plants mentioned above against the main protease (Mpro), a key protein involved in SARS-CoV-2 replication. Furthermore, adsorption, distribution, metabolism, excretion, and toxicity (ADMET) profiles for screened compounds were predicted in silico.

Methods

The crystal structure of Mpro was retrieved from the Protein Data Bank, while the plant bioactive compounds were retrieved from Pubchem. Drug-likeness of the selected compounds and a control drug (hydroxychloroquine) were assessed, and the compounds

SUBMITTER: Umar HI 

PROVIDER: S-EPMC7787523 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature