| Abstract: | Breast cancer is one of the most common malignant tumors in women, and is also the focus of researchers. In this article, 3D-QSAR(three-dimensional quantitative structure-activity relationship) was performed on 24 molecules which are a series of coumarin derivatives for their anticancer activity. Our team divided these compounds randomly into the training and test sets to build the CoMFA(comparative molecular field analysis) and CoMSIA(comparative molecular similarity index analysis) models. The coefficients of cross-validation Q~2 and non cross-validation R~2 for CoMFA model were 0.684 and 0.949, and 0.579 and 0.930 for the CoMSIA model, respectively. The result demonstrates that the model has strong stability and satisfactory predictability. 3D contour maps suggest that the electrostatic factor has the greatest impact on activity followed by the H-bonding acceptor and hydrophilic factors. Taking the above results into account, we designed several molecules with high anticancer activity against breast carcinoma cell line MCF-7. |
