Docking Analysis of Some Bioactive Compounds from Traditional Plants against SARS-CoV-2 Target Proteins.

ABSTRACT: COVID-19 is still a global pandemic that has not been stopped. Many traditional medicines have been demonstrated to be incredibly helpful for treating COVID-19 patients while fighting the disease worldwide. We introduced 10 bioactive compounds derived from traditional medicinal plants and assessed their potential for inhibiting viral spike protein (S-protein), Papain-like protease (PLpro), and RNA dependent RNA polymerase (RdRp) using molecular docking protocols where we simulate the inhibitors bound to target proteins in various poses and at different known binding sites using Autodock version 4.0 and Chimera 1.8.1 software. Results found that the chicoric acid, quinine, and withaferin A ligand strongly inhibited CoV-2 S -protein with a binding energy of -8.63, -7.85, and -7.85 kcal/mol,

SUBMITTER: Abd El-Aziz NM 

PROVIDER: S-EPMC9100219 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature