Investigation of some heterocyclic derivatives as sars-cov-2 main protease inhibitors: An in-silico approach

Abstract

A respiratory disease termed COVID-19 is brought on by one of the most potent ribonucleic acids (RNA) viruses. It has captivated the interest of scientists, virologists, and medical experts to create mechanisms to fight the disease. Computational research is needed on COVID-19 proteins and drugs due to their health risks. Till now, the only appropriate therapy was a vaccination. As a consequence, in the current study, a few heterocyclic derivatives with isoxazole, as well as pyrazole functionalities, are selected for docking studies with the primary proteases of SARS-CoV-2 (PDB ID: 7BQY and 6LU7). Compared to well-known antibiotics like azithromycin, remdesivir, and hydroxychloroquine, heterocyclic analogs 2-7 have significant docking scores (-8.0 to -6.2 kcal/mol). This study clearly showed that the pyrazole analogue 7 exhibited the most binding affinity with both 7BQY and 6LU7 (-8.0 and -7.1 respectively) proteins as well as the interactions between the residues of amino acid in proteins and drugs in the docked conformers to explain such high scores incorporating B3LYP and 6-31G+ DFT method.