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 r2cv values of 0.667 and 0.686, non-cross-validated correlation coefficients r2 values of 0.985 and 0.976, and predicted correction coefficients r2pred 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.
Keywords: 3D-QSAR, CoMFA, CoMSIA, Steroidal saponins, Human nasopharyngeal carcinoma epithelial cells, Cytotoxicity.
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