Computation screening and molecular docking of FDA approved viral protease inhibitors as a potential drug against COVID-19.

ABSTRACT:

Aim

This study demonstrated potent inhibitors against COVID-19 using the molecular docking approach of FDA approved viral antiprotease drugs.

Background

COVID-19 has now spread throughout world. There is a serious need to find potential therapeutic agents. The 3C-like protease (Mpro/6LU7) is an attractive molecular target for rational anti-CoV drugs.

Methods

The tertiary structure of COVID-19 Mpro was obtained from a protein data bank repository, and molecular docking screening was performed by Molegro Virtual Docker, ver. 6, with a grid resolution of 0.30 Å. Docking scores (DOS) are representative of calculated ligand-receptor (protein) interaction energy; therefore, more negative scores mean better binding tendency. Another docking study was then applied on each of

SUBMITTER: Absalan A 

PROVIDER: S-EPMC7682959 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature