Theoretical Investigation of the N-(4-(4-chlorophenyl)oxazol-2-yl)-4-phenyl-1H-pyrazole-3-carboxamide Molecule by DFT Method and Molecular Docking Evaluation Against SARS-CoV-2 Main Proteases

Abstract

In this study, N-(4-(4-chlorophenyl)oxazol-2-yl)-4-phenyl-1H-pyrazole-3-carboxamide (NOPC), a benzoxazole derivative with potential biological activity, was investigated in detail by theoretical and computational methods. The structural and electronic properties of the molecule were analyzed using the 6-31G(d,p) basis set with B3LYP and PBEPBE methods within the scope of Density Functional Theory (DFT). In this context, optimized geometry, HOMO-LUMO energy levels, NBO analysis, Mulliken charge distribution, NLO properties and MEPS surface were evaluated. In addition, the interaction of the NOPC molecule with 6W75 and 7BV2, the main proteases of the SARS-CoV-2 virus, was investigated by molecular docking method, and binding energies of -7.70 and -8.40 kcal/mol were obtained, respectively. These findings indicate that the molecule exhibits strong binding affinity and may be a potential inhibitor against COVID-19. Finally, ADME analyses performed with ADMETlab 2.0 revealed that NOPC complies with Lipinski rules and has high oral bioavailability potential. The obtained data indicate that NOPC molecule is a promising candidate for drug design.