Multidimensional in silico strategy for identification of natural polyphenols-based SARS-CoV-2 main protease (M^pro) inhibitors to unveil a hope against COVID-19.

ABSTRACT: SARS-CoV-2, a rapidly spreading new strain of human coronavirus, has affected almost all the countries around the world. The lack of specific drugs against SARS-CoV-2 is a significant hurdle towards the successful treatment of COVID-19. Thus, there is an urgent need to boost up research for the development of effective therapeutics against COVID-19. In the current study, we investigated the efficacy of 81 medicinal plant-based bioactive compounds against SARS-CoV-2 M^pro by using various in silico techniques. The interaction affinities of polyphenolic compounds towards SARS-CoV-2 M^pro was assessed via intramolecular (by Quantum Mechanic), intermolecular (by Molecular Docking), and spatial (by Molecular Dynamic) simulations. Our obtained result demonstrate that Hesperid

SUBMITTER: Adem S 

PROVIDER: S-EPMC8957318 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature