Setomimycin as a potential molecule for COVID‑19 target: in silico approach and in vitro validation

ABSTRACT: COVID-19 pandemic caused by the SARS-CoV-2 virus has led to a worldwide crisis. In view of emerging variants time to time, there is a pressing need of effective COVID-19 therapeutics. Setomimycin, a rare tetrahydroanthracene antibiotic, remained unexplored for its therapeutic uses. Herein, we report our investigations on the potential of setomimycin as COVID-19 therapeutic. Pure setomimycin was isolated from Streptomyces sp. strain RA-WS2 from NW Himalayan region followed by establishing in silico as well as in vitro anti-SARS-CoV-2 property of the compound against SARS-CoV-2 main protease (M(pro)). It was found that the compound targets M(pro) enzyme with an IC(50) value of 12.02 ± 0.046 μM. The molecular docking study revealed that the compound targets Glu166 residue of M(pro) enzyme, hence preventing dimerization of SARS-CoV-2 M(pro) monomer. Additionally, the compound also exhibited anti-inflammatory and anti-oxidant property, suggesting that setomimycin may be a viable option for application against COVID-19 infections. GRAPHICAL ABSTRACT: [Image: see text]