Comparative Molecular Field Analysis(CoMFA) of Curcumin-related Compounds for Anticancer Activity

被引：4

作者：

周代营 ^{[1
,2
,3
]}

杜志云 ^{[1
]}

汤志恺 ^{[4
]}

郑希 ^{[1
,3
]}

丁宁 ^{[3
]}

郑俊霞 ^{[1
]}

王辉 ^{[1
]}

张焜 ^{[1
]}

机构：

[1] Allan H Conney Laboratory for Anticancer Research, Institute of Natural Medicinal Chemistry & Green Chemistry, Guangdong University of Technology

[2] Guangdong Food and Drug Vocational College

[3] Susan Lehman Cullman Laboratory for Cancer Research, Department of Chemical Biology, Ernest Mario School of Pharmacy, Rutgers, The State University of New Jersey

[4] Guangzhou Improve Medical Technology Co,

来源：

结构化学 | 2014年 / 33卷 / 02期

关键词：

D O I：

暂无

中图分类号：

TQ460.1 [基础理论];

学科分类号：

摘要：

Three-dimensional(3D) quantitative structure-activity relationship(QSAR) studies of 44 curcumin-related compounds have been carried out based on our previously reported result for their anticancer activity against pancreas cancer Panc-1 cells and colon cancer HT-29 cells. The established 3D-QSAR models from the comparative molecular field analysis(CoMFA) in training set showed not only significant statistical quality, but also satisfying predictive ability, with high correlation coefficient values(R1 2 = 0.911, R2 2 = 0.985) and cross-validation coefficient values(q1 2 = 0.580, q2 2 = 0.722). Based on the CoMFA contour maps, some key structural factors responsible for anticancer activity of these series of compounds were revealed. The results provide some useful theoretical references for understanding the mechanism of action, designing new curcumin-related compounds with anticancer activity and predicting their activities prior to synthesis.

引用

页码：179 / 188

页数：10

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