In silico screening of potential SARS-CoV-2 Mpro inhibitors from the fruits of Solanum torvum Sw. Solanaceae
Abstract
The emergency of novel SARS-CoV-2 variants may cause the incresing of infection rates and vaccine resistance. Some previous studies have suggested that Solanum torvum fruit may have antiviral activity. Therefore, the application of computer-aided drug design to discover the potential SARS-CoV-2 antiviral compounds is a cost-effective and time-saving strategy. The database included 91 substances found in S. torvum fruit collected from 14 scientific articles, which were docked into the main protease Mpro of SARS-CoV-2 wild-type strain. 5 substances with the best docking results were quercetin, torvanol A, rutin, chlorogenic acid and 4-O-caffeoyl quinic acid. The MD analysis indicated that the complex of quercetin - Mpro and chlorogenic acid - Mpro were stable and had good binding ability (Gbind of (−18,02 ± 2,46 and −16,51 ± 5,43) kcal/mol, respectively) during 50 ns simulation. The ADMET prediction showed that both substances were less toxic and suitable for oral administration. The results of this research demonstrate that the molecular docking model and MD simulation have a good ability to screen Mpro potential inhibitors. This is consistent with previous studies and suggests that these methods can be applied in the screening of natural compounds.
