Abstract
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.
Highlights
Xanthones are a class of natural products commonly occurring in a few higher plant families [1]and have been shown to display a wide range of pharmacological properties [2,3]
In our previous works [5,6], 18 xanthones were isolated from Polygala crotalarioides, some of which have the inhibitory activitiy against xanthine oxidase (XO)
We expect that our work could provide complementary and techniques based on molecular docking
Summary
Xanthones are a class of natural products commonly occurring in a few higher plant families [1]. In our previous works [5,6], 18 xanthones were isolated from Polygala crotalarioides, some of which have the inhibitory activitiy against XO This bioactivity attracted us to investigate more xanthones from other genus of this family. Thethe alignment based onthe docking wasinto normally more reasonable than on common structures as it takes binding pose in receptor consideration. It provides common structures as it takes the binding pose in the receptor into consideration. We expect our work could provide and techniques based on molecular docking. We expect that our work could provide complementary and techniques based on molecular docking.
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