3D-QSAR Studies of Natural Steroidal Saponins as Anticancer Agents in Human Nasopharyngeal Carcinoma Epithelial Cells

Title:3D-QSAR Studies of Natural Steroidal Saponins as Anticancer Agents in Human Nasopharyngeal Carcinoma Epithelial Cells

Volume: 10 Issue: 3

Author(s): Wu Xia, Lan Ping, Liu Zhong, Ruan Zhixiong, Wang Hui, Wang Guocai, Ye Wencai and Li Yaolan

Affiliation:

Keywords: 3D-QSAR, CoMFA, CoMSIA, Steroidal saponins, Human nasopharyngeal carcinoma epithelial cells, Cytotoxicity.

Abstract: Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were carried out on a series of structurally related steroidal saponins isolated from Paris polyphylla var. yunnanensis in order to determine the structural properties required for their cytotoxic effect on human nasopharyngeal carcinoma epithelial (CNE) cells. The comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) models using twenty-five compounds in the training set gave the cross-validated correlation coefficients r²_cv values of 0.667 and 0.686, non-cross-validated correlation coefficients r² values of 0.985 and 0.976, and predicted correction coefficients r²_pred values of 0.887 and 0.740, respectively, indicating that both methods have significant predictive capability. The contour maps generated by the CoMFA and CoMSIA models were used to identify the key structural requirements responsible for the biological activity. The findings of these molecular modeling studies can serve as a useful guide for future rational design of potential agents with better anti-CNE activity.

Cite this article as:

Xia Wu, Ping Lan, Zhong Liu, Zhixiong Ruan, Hui Wang, Guocai Wang, Wencai Ye and Yaolan Li, 3D-QSAR Studies of Natural Steroidal Saponins as Anticancer Agents in Human Nasopharyngeal Carcinoma Epithelial Cells, Letters in Drug Design & Discovery 2013; 10 (3) . https://dx.doi.org/10.2174/1570180811310030008