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Citation: ZHOU Dai-Ying, DU Zhi-Yun, TANG Zhi-Kai, ZHENG Xi, DING Ning, ZHENG Jun-Xia, WANG Hui, ZHANG Kun. Comparative Molecular Field Analysis (CoMFA) of Curcumin-related Compounds for Anticancer Activity[J]. Chinese Journal of Structural Chemistry, ;2014, 33(2): 179-188. shu

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

ZHOU Dai-Ying ^a,b,d ,
DU Zhi-Yun ^a,, ,
TANG Zhi-Kai ^c ,
ZHENG Xi ^a,d ,
DING Ning ^d ,
ZHENG Jun-Xia ^a ,
WANG Hui ^a ,
ZHANG Kun ^a,,

a Allan H.
a Allan H. Conney Laboratory for Anticancer Research, Institute of Natural Medicinal Chemistry & Green Chemistry, Guangdong University of Technology, Guangzhou 510006, China;
2.
b Guangdong Food and Drug Vocational College, Guangzhou 510520, China;
c Guangzhou Improve Medical Technology Co.
c Guangzhou Improve Medical Technology Co., Ltd., Guangzhou 510530, China;
4.
d 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

Corresponding author: DU Zhi-Yun, ZHANG Kun,
Received Date: 3 June 2013
Available Online: 2 September 2013
Fund Project: Supported by the National Natural Science Foundation of China (21272043, 8127452) (21272043, 8127452)Guangdong Natural Science Foundation (S2011010004967) (2011B090400573, 2012B091000170)

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 (R₁²=0.911, R₂²=0.985) and cross-validation coefficient values (q₁²=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.
- curcumin-related compounds,
- QSAR,
- CoMFA,
- anticancer activity,
- Panc-1,
- HT-29
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