Structure-Activity Relationship of Xanthones as Inhibitors of Xanthine Oxidase
Zhou, Ling-Yun1,2; Peng, Jia-Le3; Wang, Jun-Ming1; Geng, Yuan-Yuan1; Zuo, Zhi-Li3; Hua, Yan1
2018-02-01
发表期刊MOLECULES
ISSN1420-3049
卷号23页码:365
摘要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-beta-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 q(2) value of 0.613 and an r(2) value of 0.997. The best CoMSIA model predicted a q(2) value of 0.608 and an r(2) 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.
关键词Xanthone Xanthine Oxidase Inhibitors 3d-qsar Gout
语种英语
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文献类型期刊论文
条目标识符http://ir.kib.ac.cn/handle/151853/60444
专题植物化学与西部植物资源持续利用国家重点实验室
作者单位1.Southwest Forestry Univ, Minist Educ, Key Lab Forest Resources Conservat & Use Southwes, Kunming 650224, Yunnan, Peoples R China
2.Wannan Med Coll, Sch Pharm, Anhui Prov Engn Res Ctr Polysaccharide Drugs, Wuhu 241002, Peoples R China
3.Chinese Acad Sci, Kunming Inst Bot, State Key Lab Phytochem & Plant Resource West Chi, Kunming 650201, Yunnan, Peoples R China
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Zhou, Ling-Yun,Peng, Jia-Le,Wang, Jun-Ming,et al. Structure-Activity Relationship of Xanthones as Inhibitors of Xanthine Oxidase[J]. MOLECULES,2018,23(2):365.
APA Zhou, Ling-Yun,Peng, Jia-Le,Wang, Jun-Ming,Geng, Yuan-Yuan,Zuo, Zhi-Li,&Hua, Yan.(2018).Structure-Activity Relationship of Xanthones as Inhibitors of Xanthine Oxidase.MOLECULES,23(2),365.
MLA Zhou, Ling-Yun,et al."Structure-Activity Relationship of Xanthones as Inhibitors of Xanthine Oxidase".MOLECULES 23.2(2018):365.
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