Virtual screening of natural meroterpenoids towards SARS-CoV-2 main protease

Abstract

The term meroterpenoid states hybrid secondary metabolites which are partially derived from terpenoids and synthesized in terrestrial plants, marine animals, and fungi. So far, myriads of meroterpenoids with unique chemical structures and promising bioactivities were documented. Virtual screening is a widely used, relatively fast, and economical simulation tool for predicting in silico the binding modes and affinities of molecular recognition processes. In the present study, we tested on SARS-CoV-2 main protease inhibitory activity of some selected meroterpenoids [(stachybotrylactone (1), stachybotrylactone acetate (2), and 2α-stachybotrylactone (3)] by distinct algorithms which has been one of the most basic and important strategies for drug design. Our findings showed that stachybotrylactone acetate (2) had a significant free binding of energy towards the viral main protease at the value of -6.34 kcal/mol.