Design & discovery of small molecule COVID-19 inhibitor via dual approach based virtual screening and molecular simulation studies.

ABSTRACT: The emerged COVID-19 (SARS corona virus) pandemic leads to severe or fatal respiratory tract infections affecting millions of people worldwide since its outbreak. The situation needs the newer molecule to control the infections as the pandemic had very badly affected the health and socioeconomic conditions of human being. CoV-2 main protease is considered to be key enzyme by targeting which we can design or develop the drug candidate. The active fitting and binding of any molecule depends upon the shape and electrostatic properties of ligand complementary to the receptor site. In this study ZINC13 database, a drug like subset (13,195,609 molecules) was subjected to shape and electrostic based virtual screening (VROCS & EON software) and followed by molecular modelling studies using docking

SUBMITTER: Aljarba NH 

PROVIDER: S-EPMC8800538 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature