Xanthine oxidoreductase inhibition – A review of computational aspect
Xanthine Oxidoreductase (XOR) exists in a variety of organisms from bacteria to humans and catalyzes the oxidation of hypoxanthine to xanthine and from xanthine to uric acid. Excessive uric acid could lead to gout and hyperuricemia. In this paper, we have reviewed the recent computational studies on xanthine oxidase inhibition. Computational methods, such as molecular dynamics (molecular mechanics), quantum mechanics, and quantum mechanics/molecular mechanics (QM/MM), have been employed to investigate the binding affinity of xanthine oxidase with synthesized and isolated nature inhibitors. The limitations of different computational methods for xanthine oxidase inhibition studies were also discussed. Implications of the computational approach could be used to help to understand the existing arguments on substrate/product orientation in xanthine oxidase inhibition, which allows designing new inhibitors with higher efficacy.
Xanthine oxidoreductase inhibition – A review of computational aspect Chao Dong (*Department of Chemistry, The University of Texas of the Permian Basin, Odessa, Texas 79762, USA), Milka Montes (*Department of Chemistry, The University of Texas of the Permian Basin, Odessa, Texas 79762, USA), and Wael M. Al-Sawai (†Department of Mathematics & Physics, The University of Texas of the Permian Basin, Odessa, Texas 79762, USA) Journal of Theoretical and Computational Chemistry 2020 19:04