X-Ray Structure, DFT Study of p-Chlorobenzoic Acid, and the Effect of In Silico Molecular Docking on Tankyrase I Enzyme

Abstract

p-Chlorbenzoic acid carries a 4-chloro position atom where it may be important in coordinated with and control certain biological parameters , it can inhibit the action of specific enzyme in organisms. X‑ray data collection gives information about the analysis of the covalent and the non-covalent interactions in 3D quantitatively. Recrystallization of p-chlorobenzoic acid was carried out to remove any impurities and to be prepared in pure crystal form. X-ray analytical technique studied the structure and geometrical parameters. The experimental data were compared with the calculated ones for the optimized structure obtained from density functional theory (DFT) studies. X-ray structure of p-chlorobenzoic acid is found in dimer form stabilized with intermolecular H-bond interaction. Infrared spectra and thermal analysis of this compound were studied. DFT calculations were carried out and structural geometrical parameters were evaluated. In-silico molecular docking of tested ligand in Tankyrase I enzyme shows a number of hydrogen bond interactions, chlorine and aromatic ring interaction and polar contact, these predicted interactions can inhibit the active sites of amino acids of Tankyrase I enzyme, so this inhibition can control some biological activities especially anticancer effect.