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Open AccessArticle

Structure–Activity Relationship of Xanthones as Inhibitors of Xanthine Oxidase

Key Laboratory for Forest Resources Conservation and Use in the Southwest Mountains of China (Southwest Forestry University), Ministry of Education, Kunming 650224, China
Anhui Provincial Engineering Research Center for Polysaccharide Drugs, School of Pharmacy, Wannan Medical College, Wuhu 241002, China
State Key Laboratory of Phytochemistry and Plant Resource in West China, Kunming Institute of Botany, Chinese Academy of Sciences, Kunming 650201, China
Authors to whom correspondence should be addressed.
Molecules 2018, 23(2), 365;
Received: 31 December 2017 / Revised: 3 February 2018 / Accepted: 7 February 2018 / Published: 9 February 2018
(This article belongs to the Section Medicinal Chemistry)
Polygala plants contain a large number of xanthones with good physiological activities. In our previous work, 18 xanthones were isolated from Polygala crotalarioides. Extented study of the chemical composition of the other species Polygala sibirica led to the separation of two new xanthones—3-hydroxy-1,2,6,7,8-pentamethoxy xanthone (A) and 6-O-β-d-glucopyranosyl-1,7-dimethoxy xanthone (C)—together with 14 known xanthones. Among them, some xanthones have a certain xanthine oxidase (XO) inhibitory activity. Furthemore, 14 xanthones as XO inhibitors were selected to develop three-dimensional quantitative structure–activity relationship (3D-QSAR) using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) models. The CoMFA model predicted a q2 value of 0.613 and an r2 value of 0.997. The best CoMSIA model predicted a q2 value of 0.608 and an r2 value of 0.997 based on a combination of steric, electrostatic, and hydrophobic effects. The analysis of the contour maps from each model provided insight into the structural requirements for the development of more active XO inhibitors. View Full-Text
Keywords: xanthone; xanthine oxidase inhibitors; 3D-QSAR; gout xanthone; xanthine oxidase inhibitors; 3D-QSAR; gout
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Zhou, L.-Y.; Peng, J.-L.; Wang, J.-M.; Geng, Y.-Y.; Zuo, Z.-L.; Hua, Y. Structure–Activity Relationship of Xanthones as Inhibitors of Xanthine Oxidase. Molecules 2018, 23, 365.

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