Study of new p-tolylpiperidin-4-one as an anti-Parkinson agent: Synthesis, spectral, XRD-crystal, in silico study, electronic and intermolecular interaction investigations by the DFT method

Abstract

This study thoroughly investigated the potential of using 3,3-dimethyl-2,6-di-p-tolylpiperidin-4-one, (DMeTP) as an anti-Parkinson medicine against Parkinson's disease. To accomplish this, DMeTP was synthesized and characterized by various spectral techniques such as FT-IR, NMR, and Mass. The Hirshfeld analysis and finger plot were used in this study to reveal important insights about the intermolecular relations of the compounds. The theoretical analyses of the compound was carried out using Density Functional Theory (DFT) at the level of theory B3LYP/6–311++G (**). The frontier orbital and the molecular electrostatic potential studies proved the chemical stability of the DMeTP structure. Then, weak interactions like hydrogen and Vdw interactions were investigated throughout the topological study (AIM and RDG). The alpha-synuclein protein was used in a molecular docking analysis to uncover inhibitory properties against Parkinson's disease. Additionally, the pharmacokinetic and physicochemical characteristics of the DMeTP molecule were examined using the SwissADME online program.