| Comparative Molecular Field Analysis （CoMFA） of Curcumin-related Compounds for Anticancer Activity |
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| 作者姓名： | 周代营 杜志云 汤志恺 郑希 丁宁 郑俊霞 王辉 张焜 |
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| 作者单位： | [1]Allan H. Conney Laboratory for Antieancer Research, Institute of Natural Medicinal Chemistry ＆ Green Chemistry, Guangdong University of Technology, Guangzhou 510006, China [2]Guangdong Food and Drug Vocational College, Guangzhou 510520, China [3]Guangzhou Improve Medical Technology Co., Ltd., Guangzhou 510530, China [4]Susan Lehman Cullman Laboratory for Cancer Research, Department of Chemical Biology, Ernest Mario School of Pharmacy, Rutgers, The State University of New Jersey, Piscataway, NJ 08854, United States |
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| 基金项目： | Supported by the National Natural Science Foundation of China （21272043, 8127452）, Science and Technology Planning Project of Guangdong Province （2011 B090400573, 2012B091000170） and Guangdong Natural Science Foundation （S2011010004967） |
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| 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-I 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 （R12= 0.911, R22= 0.985） and cross-validation coefficient values （q2= 0.580, q22= 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.
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| 关 键 词： | 比较分子场分析法 相关化合物 CoMFA 抗癌活性 姜黄素 3D-QSAR HT-29细胞 定量构效关系 |
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