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.
Comparative Molecular Field Analysis (CoMFA) of Curcumin-related Compounds for Anticancer Activity
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 (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.
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关键词:
- curcumin-related compounds
- / QSAR
- / CoMFA
- / anticancer activity
- / Panc-1
- / HT-29
English
Comparative Molecular Field Analysis (CoMFA) of Curcumin-related Compounds for Anticancer Activity
Abstract:
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.
-
Key words:
- curcumin-related compounds
- / QSAR
- / CoMFA
- / anticancer activity
- / Panc-1
- / HT-29
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