Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR), HOMO-LUMO, chemical reactivity, AIM, ELF, LOL and Molecular docking studies on 1-Benzyl-4-(N-Boc-amino)piperidine.

• The experimental values of 1B4NAP are in agreement with theoretical results. • MEP map, HOMO-LUMO energies, AIM, ELF, LOL were estimated. • Fukui function, thermodynamically parameters were discussed. • VEGFR-2 Kinase Inhibitor - an anti-cancer therapy was examined using molecular docking interaction studies. In the present study, 1-Benzyl-4-(N-Boc-amino)piperidine was characterized by spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis and NMR (13C, 1H) techniques. The optimized geometrical parameters and complete vibrational assignments of frequencies based on Potential Energy Distribution (PED) were determined by using Density Functional Theory (DFT) through the B3LYP and dispersion correction method WB97XD with the level of 6-311++G(d,p) basis set and compared with the experimental values. The Potential Energy Scan (PES) studies have been employed to investigate the conformational preference of the molecule. Besides, to gain better insight on structural features of title composite, HOMO-LUMO bandgap energy and electron excitation analysis was obtained. Molecular Electrostatic Potential (MEP) energy surface and Fukui function descriptor using NPA (Natural Population Analysis) charges were employed to investigate the most reactive sites of the title compound. Natural bond orbital analysis (NBO) elucidates the delocalization of charge due to intramolecular interactions. The topological studies (AIM, ELF and LOL) and thermodynamic parameters at different temperatures were performed. The anticancer activity of header compound against VEGFR-2 Kinase inhibitor receptors for different protein targets (6GQO, 6GQP, 4AG8 and 1Y6B) was studied using molecular docking. Image, graphical abstract [ABSTRACT FROM AUTHOR]