Exploration of piperidine-2-carbaldehyde by spectroscopic, topology analysis, molecular docking, and molecular dynamic simulation with solvents effect – A DFT and TD-DFT approach

Abstract

Density functional theory and spectroscopic techniques including Fourier Transform-IR, Fourier Transform-Raman, and UV–Visible are used in theoretical investigations on the compound Piperidine-2-carbaldehyde. The equilibrium shape, many molecule constituents, atom bonding, and vibrational frequencies are calculated using density functional theory. The Natural Bond Orbital researches and estimates the charge transfer of inter and intramolecular levels. The compound underwent topological investigations using QTAIM analysis. ELF, LOL, NCI and RDG analysis carried out. Using the HOMO and LUMO energy levels from the DFT method, all other relevant electronic factors that account for the biological activity of the compound are calculated. Simulated UV–Vis spectra with multiple solvents are used in the TD-DFT technique to determine the maximum absorption wavelength. In the qualitative and quantitative analysis, the volatile areas are identified by MEP and Fukui function analysis Molecular docking and drug-likeness are employed in drug discovery to treasure the ideal orientation of protein and ligand connections for neurological studies. The simulation of molecular dynamics confirms the interactions of the ligand on the protein framework.