The dolabellane diterpenes as potential inhibitors of the SARS-CoV-2 main protease: molecular insight of the inhibitory mechanism through computational studies.

ABSTRACT: An investigation has been carried out on natural products from dolabellane derivatives to understand their potential in inhibiting the SARS-CoV-2 main protease (3CL^pro) using an in silico approach. Inhibition of the 3CL^pro enzyme is a promising target in stopping the replication of the SARS-CoV-2 virus through inhibition of the subsite binding pocket. The redocking process aims to determine the 3CL^pro active sites. The redocking requirement showed a good pose with an RMSD value of 1.39 Å. The combination of molecular docking and MD simulation shows the results of DD13 as a candidate which had a good binding affinity (kcal mol^-1) to inhibit the 3CL^pro enzyme activity. Prediction of binding free energy (kcal mol^-1) of D

SUBMITTER: Aminah NS 

PROVIDER: S-EPMC9044469 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature