X-Ray Structure, DFT Study of p -Chlorobenzoic Acid, and the Effect of In Silico Molecular Docking on Tankyrase I Enzyme
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-Ray Structure, DFT Study of p-Chlorobenzoic Acid, and the Effect of In Silico Molecular Docking on Tankyrase I Enzyme Doaa S. El Sayeda, 1 and Sabine Forob aChemistry bFB
Department, Faculty of Science, Alexandria University, P.O.box 426, Ibrahimia, Alexandria, 21321 Egypt Material wissenschaft, FG Strukturforschung, Technische Universitaet Darmstadt, Darmstadt, D-64287 Germany Received January 16, 2020; revised January 27, 2020; accepted January 31, 2020
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. Insilico 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. Keywords: p-chlorobenzoic acid, crystallography, infra-red, DFT method, in-silico molecular docking DOI: 10.1134/S1068162020040184
HIGHLIGHTS —Crystal structure of p-chlorobenzoic acid shows dimerization due to the formation of intermolecular hydrogen bonds. —Geometrical parameters evaluated from DFT calculations showed an agreement with the experimental data. —In-silico molecular docking study shows the presence of some important interactions between the protein target and the ligand. —Prediction of inhibitory active site in human Tankyrase I enzyme can control some biological activities. INTRODUCTION Benzoic acid derivatives are widely used in several applications, such as miticides, contrast media in urology, cholocystographic examinations and pharmaceuticals manufacture. It also finds application in dyes, in preserving juice of fruits, in many esters, as a mordant in cloth printing and as a reference standard in volumetric analysis. Benzoic acid derivatives also play a 1Corresponding author: e-mail: [email protected].
useful role in mosquito control by maintaining the vector population at a minimum level [1]. Benzoic acid is used as antifungal agents for superficial fungus infection of skin. Together with salicylic acids in ointments, it is also used for the treatmen
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