Molecular level interaction, molecular structure, chemical reactivity, electronic and topological exploration and docking studies of 1-acetyl-4-piperidinecarboxylic acid

Abstract

Abstract The current study deals with the theoretical enquiries of 1-acetyl-4-piperidinecarboxylic acid, a derivative of piperidine. The moiety of piperidine has extensive spread of usages in the field of pharmacology. Employing DFT techniques, theoretical analysis on the caption compound was performed and optimised molecular structure was obtained. Energy gap between HOMO and LUMO along with global reactivity parameters, NLO behaviour, molecular electrostatic potential studies were computed and analysed for the heading compound in gaseous & solvent phases (methanol, ethanol and acetone). On the chemical in the title, topology research such as ELF, LOL and RDG were conducted in different phases. Electron2013hole analysis on excited states was executed. The TD-DFT methodology has been used to assist in the scrutiny of the UV–visible spectra in dissimilar solvents. The energy of interaction and densities of electron of acceptor and donor bonds were computed using NBO research. To confirm the reactive sites in the molecule, Fukui functions were accomplished. Additionally, docking studies against antithrombotic targets were achieved employing autodock tools and drug-like characteristics were also discovered. The steadiness of the targeted proteins has also been projected using Ramachandran plots.