DFT Study of Formamide and Thioformamide Oxidation by Xanthine Oxidase

This text presents a rigorous mathematical account of the principles of computational chemistry in biophysical chemistry, in particular as applied to search novel xanthine oxidase inhibitors with fewer side effects and potent activities in drug design for the treatment of gout. The hydroxylation of purines is catalyzed by xanthine oxidase and purines degrade to adenosine triphosphate (ATP) which leads to accumulation of adenosine diphosphate (ADP) and adenosine monophosphate (AMP), which further degrade to uric acid which in more levels causes gout. Therefore, Inhibition of xanthine oxidase reduces the production of uric acid,and then for treatment of gout. Density functional theory (DFT)/B3LYP level of calculation with basis set of 6-31G (d’, p’) and LANL2DZ/LANL2 is used for; modelling the complex reaction of xanthine oxidase and the substrate, geometry optimization, transition state search, mechanistic route of the reaction, free energy calculation, binding affinities of the ligands, calculation of molecular properties, and finally to investigate the potency of Formamide and Thioformamide ligands as xanthine oxidase inhibitors.