Quantum Computational, Spectroscopic Investigations on N-(2 by DFT/TD-DFT with Different Solvents, Molecular Docking and Drug-Likeness Researches

Abstract

The experimental (x-ray, FT-IR NMR and UV-Vis. Spectral data) and theoretical researches of N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide molecule were conducted in this study. The theoretical quantum computations (the optimized structure, IR NMR and UV-Vis.) to support experimental data were performed by DFT theory at B3LYP functional and 6-311 + +G(d,p) basis set. The optimized and IR calculations were done in the gas phase, while theoretical NMR was performed in Dimethyl Sulfoxide (DMSO-d(6)) solvation. A variety of solutions were used to explore the UV-Visible spectrum using the TD-DFT method. The Potential Energy Distribution analysis (PED) of the title compound was performed with VEDA4 analysis and these assignments were compared with the experimental FT-IR spectrum. Hirshfeld surface analysis of the molecule by using crystal information file was carried out with Crystal Explorer the program. Additionally, over the check point file of the molecule HOMO, LUMO, MEP analyses were performed. Finally, the molecular docking calculations and drug-likeness properties were conducted according to the five rules of Lipinski.