In-Silico approach for identification of effective and stable inhibitors for COVID-19 main protease (M^pro) from flavonoid based phytochemical constituents of Calendula officinalis.

ABSTRACT: The recent outbreak of the coronavirus disease COVID-19 is putting the world towards a great threat. A recent study revealed COVID-19 main protease (M^pro) is responsible for the proteolytic mutation of this virus and is essential for its life cycle. Thus inhibition of this protease will eventually lead to the destruction of this virus. In-Silico Molecular docking was performed with the Native ligand and the 15 flavonoid based phytochemicals of Calendula officinals to check their binding affinity towards the COVID-19 main protease. Finally, the top 3 compounds with the highest affinity have been chosen for molecular dynamics simulation to analyses their dynamic properties and conformational flexibility or stability. In-Silico Docking showed that major phytochemicals of

SUBMITTER: Das P 

PROVIDER: S-EPMC7441784 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature