Synthesis, Structural Characterization, DFT Calculations, and Molecular Docking of a Novel Quinoline Derivative

Abstract

A novel quinoline derivative, (E)-N-phenyl-4-((quinoli-4-ylmethylene)amino)aniline (PQYA), was synthesized using a previously reported approach with 80% yield. Single X-ray diffraction (SC-XRD) was employed for structural characterization, indicating that PQYA is monoclinic and has a P21/n space group. FT-IR, UV-Vis, ESIMS, 1H NMR, and 13C NMR spectroscopic techniques were used for the spectral characterization. The theoretical study supporting the experimental results utilized density functional theory (DFT) with the B3LYP/6-311 G(d,p) basis set. All consequences of the DFT demonstrate excellent agreement with the experimental results. The energy gap (EHOMO-LUMO/Egap) has been explored from the energy of the highest occupied and lowest unoccupied molecular orbital. The molecular electrostatic potential (MEP) map and nonlinear optical (NLO) response were also computed and discussed. Hirshfeld surface (HS) analysis was employed to discover the several interactions within the molecule. Finally, the Swiss Admet was used to check the drug likeness, whereas PQYA was docked with the 2ZCQ receptor using AutoDock Vina, and the findings were visualized in Discovery Studio.