In-silico studies of Momordica charantia extracts as potential candidates against SARS-CoV-2 targeting human main protease enzyme (Mpro)

Abstract

Momordica charintia, a well-known plant called bitter melon, has been shown to have antibacterial, anti-diabetic, and antiviral properties against HIV infection. The goal of this work was to investigate the inhibitory effect of phytocompounds found in Momordica charintia leaf extracts on SARS-CoV-2 3CL protease (also known as the Main protease, Mpro) utilizing GC-MS analysis and molecular docking studies. The Crystal Structure of the SARS-CoV-2 3CL protease in complex with an inhibitor N3 was downloaded from RCSB using PDB ID 6LU7 with resolution: 2.16 Å. In the present study, in silico molecular docking analysis of phytoconstituents present in M. charantia methanolic leaf extract detected by GC–MS was studied against SARS-CoV-2 Mpro. The results revealed 13 phytochemical constituents derived from the GC-MS analysis. Quercetin 3-galactopyranoside, Rutin, and Hyperin were ranked the highest with binding scores ranging from −8.9 kcal/mol to −8.5 kcal/mol compared with the standard, Nirmatrelvir, with a binding score of −7.7 kcal/mol. From the results obtained, it can be concluded that Quercetin 3-galactopyranoside, Rutin, and Hyperin act against Covid-19 by inhibiting the SARS-COV-2 Mpro and therefore can be further developed into potent drugs for Covid-19 treatment.