Three-dimensional quantitative structure-activity relationship study on antioxidant capacity of curcumin analogues

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• 作者：Bohong Chen ; Zhibo Zhu ; Min Chen ; Wenqi Dong ; Zhen Li
• 关键词：Curcumin ; Antioxidant ; 3D-QSAR ; CoMSIA
• 刊名：Journal of Molecular Structure
• 出版年：5 March, 2014
• 年：2014
• 卷：1061
• 期：Complete
• 页码：134-139
• 全文大小：803 K

文摘

A comparative molecular similarity indices analysis (CoMSIA) was performed on a set of 27 curcumin-like diarylpentanoid analogues with the radical scavenging activities. A significant cross-validated correlation coefficient Q² (0.784), SEP (0.042) for CoMSIA were obtained, indicating the statistical significance of the correlation. Further we adopt a rational approach toward the selection of substituents at various positions in our scaffold,and finally find the favored and disfavoured regions for the enhanced antioxidative activity. The results have been used as a guide to design compounds that, potentially, have better activity against oxidative damage.