Computational Approaches to Discover Novel Natural Compounds for SARS-CoV-2 Therapeutics.

ABSTRACT: Scientists all over the world are facing a challenging task of finding effective therapeutics for the coronavirus disease (COVID-19). One of the fastest ways of finding putative drug candidates is the use of computational drug discovery approaches. The purpose of the current study is to retrieve natural compounds that have obeyed to drug-like properties as potential inhibitors. Computational molecular modelling techniques were employed to discover compounds with potential SARS-CoV-2 inhibition properties. Accordingly, the InterBioScreen (IBS) database was obtained and was prepared by minimizing the compounds. To the resultant compounds, the absorption, distribution, metabolism, excretion and toxicity (ADMET) and Lipinski's Rule of Five was applied to yield drug-like compounds. The obtained

SUBMITTER: Rampogu S 

PROVIDER: S-EPMC8133350 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature