Computational details of molecular structure, spectroscopic properties, DFT calculations and molecular docking study of some 1,4-disubstituted-1,2,3-triazole derivatives derived from 4-aminobenzen sulfonic acid

Abstract

In the current study, structural optimization, electronic, vibrational properties and molecular docking simulation were investigated for two 1,4-disubstituted-1,2,3-triaozle derivatives (A and B). The theoretical spectroscopic analytical results of IR, NMR and UV–Vis were obtained using DFT methods, and the predicted results were compared to the experimental results reported in the literature. To forecast the highly electron-dense locations of the compounds, the molecular electrostatic surface potential, (MEP) was analyzed; and the quantum and chemical characteristics were computed. A thorough discussion of topological analysis using the reduced density gradient (RDG) was conducted. Moreover, to predict (in silico) the antiviral behavior of the reported heterocyclic compounds A and B, the crystal structures of the viral hepatitis C (6UE3 and 8DK6) were subjected to molecular docking simulation. The binding affinity between the heterocyclic ligands and the target proteins was investigated using molecular docking. The results showed that the triaozle derivatives have a good binding energy toward the virus target 8DK6 (-7.16 and -7.03 kcal/mol) for compound A and B, respectively. Herein, we introduce two triazole derivatives as potential anti-HCV.

KEYWORDS: 1,2,3-Triazole, Computational study, DFT, In silico, Molecular docking, HCV.

Bull. Chem. Soc. Ethiop. 2025, 39(3), 585-600.                                                           

DOI: https://dx.doi.org/10.4314/bcse.v39i3.15