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.

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黄嘌呤氧化还原酶抑制——计算方面的综述

黄嘌呤氧化还原酶 (XOR) 存在于从细菌到人类的多种生物体中，并催化次黄嘌呤氧化为黄嘌呤以及从黄嘌呤氧化为尿酸。尿酸过多会导致痛风和高尿酸血症。在本文中，我们回顾了最近关于黄嘌呤氧化酶抑制的计算研究。计算方法，例如分子动力学（分子力学）、量子力学和量子力学/分子力学 (QM/MM)，已被用于研究黄嘌呤氧化酶与合成和分离的自然抑制剂的结合亲和力。还讨论了黄嘌呤氧化酶抑制研究的不同计算方法的局限性。