Comparison of experimental and theoretical spectral groups, electronic properties, topological, and molecular docking investigations of 1-N-Cbz-piperidine-4-carboxylic acid- Potential Cancer drug

Abstract

In this present work, the theoretical and experimental spectroscopic (FT-IR, FT-Raman) investigations were performed for 1-N-Cbz-piperidine-4-carboxylic acid (1NCPA). The theoretical approaches were computed using Density Functional Theory (DFT)/ B3LYP/6–311++G(d,p) as a basis set. Using the aforementioned basis set, the optimized molecular geometrical parameters and computed wavenumbers were determined. The theoretical (TD-SCF) UV–Vis's spectra for the solvent phases and recorded wavelength were compared to one another. Frontier molecular orbitals (energy parameters), hole-electron distribution for the excited states, and ESP analyses were reported. The QTAIM theory was used to accomplish the topological analysis of electron density. Further, ELF, LOL, and RDG analyses were reported. The title compound (as a ligand) and ALK inhibitors (as protein) with their bonding interactions were studied using molecular docking analysis. It was compared with the standard drug and the least binding energy was calculated.