Structure-guided discovery approach identifies potential lead compounds targeting M^pro of SARS-CoV-2.

ABSTRACT: The ongoing coronavirus disease 19 caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has become fatal for the world with affected population crossing over 25 million in more than 217 countries, consequently declared a global pandemic by the World Health Organization. Unfortunately, neither specific prophylactic or therapeutic drugs nor vaccines are available. To address the unmet medical needs, we explored a strategy identifying new compounds targeting the main protease (M^pro) of SARS-CoV-2. Targeting the SARS-CoV-2 M^pro crystal structure (PDB ID: 6LU7) a combination of in silico screening, molecular docking, and dynamic approaches, a set of 5000 compounds of the ZINC database were screened. As a result, we identified and ranked the top 20 com

SUBMITTER: Elmessaoudi-Idrissi M 

PROVIDER: S-EPMC7656896 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature