Senna makki and other active phytochemicals: Myths and realities behind covid19 therapeutic interventions.

ABSTRACT: This study aims to investigate the binding potential of chemical compounds of Senna in comparison with the experimentally tested active phytochemicals against SARS-CoV-2 protein targets to assist in prevention of infection by exploring multiple treatment options. The entire set of phytochemicals from both the groups were subjected to advanced computational analysis that explored functional molecular descriptors from a set of known medicinal-based active therapeutics followed by MD simulations on multiple SARS-CoV-2 target proteins. Our findings manifest the importance of hydrophobic substituents in chemical structures of potential inhibitors through cross-validation with the FDA-approved anti-3CLpro drugs. Noteworthy improvement in end-point binding free energies and pharmacokinetic profil

SUBMITTER: Zaman N 

PROVIDER: S-EPMC9197063 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature