DFT, molecular docking and experimental FT-IR, laser-Raman, NMR and UV investigations on a potential anticancer agent containing triazole ring system

Abstract

The experimental FT-IR, Ra, NMR, and UV spectral data along with the theoretical quantum chemical calculations for 5-methyl-1-(4-methylphenyl)-Nʹ-[1-(thiophen-2-yl)ethylidene]-1H-1,2,3-triazole-4-carbohydrazide were investigated in detail. For the theoretical computations, the DFT/B3LYP functional and 6–311++G(d,p) basis set was used in the ground state and the assignments of harmonic vibrational wavenumbers were carried out using potential energy distribution (PED) based on the use of the VEDA4 software. Additionally, the analyses of the Hirshfeld surface, frontier molecular orbital (HOMO-LUMO), UV based on the IEFPCM solvent model, MEP and NLO were performed for the optimized structure. Finally, the molecular docking between the molecule and protein-PDB:2KCE was investigated using the AutoDock Vina program. The compound was found to be a good potential anticancer due to its binding energy and affinity for protein active sites.