Macrolactin A as a Novel Inhibitory Agent for SARS-CoV-2 M^pro: Bioinformatics Approach.

ABSTRACT: COVID-19 is a disease that puts most of the world on lockdown and the search for therapeutic drugs is still ongoing. Therefore, this study used in silico screening to identify natural bioactive compounds from fruits, herbaceous plants, and marine invertebrates that are able to inhibit protease activity in SARS-CoV-2 (PDB: 6LU7). We have used extensive screening strategies such as drug likeliness, antiviral activity value prediction, molecular docking, ADME, molecular dynamics (MD) simulation, and MM/GBSA. A total of 17 compounds were shortlisted using Lipinski's rule in which 5 compounds showed significant predicted antiviral activity values. Among these 5, only 2 compounds, Macrolactin A and Stachyflin, showed good binding energy of -9.22 and -8.00 kcal/mol, respectively, within the bindi

SUBMITTER: Bharadwaj KK 

PROVIDER: S-EPMC8248955 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature