QSAR study of α-tocopherol derivatives with chemotherapeutic activity against human breast cancer cells

Abstract

α-Tocopherol compounds with lysine, succinic, and butyric acid are inducing human MCF-7 breast cancer cells to undergo apoptosis via destabilization of lysosomal and mitochondrial membranes. Here the QSAR models for anticancer agents were performed to correlate their physicochemical properties with biological activities. Liposolubility at pH 5.0 (log D), number of methyl groups in aliphatic side chain, partial charge of oxygen atom in the structure and dipole moment, account for the anticancer activity of α-tocopherol derivatives. Multiple linear regression models with two, three and four variables, for MCF-7 breast cancer cell lines, were obtained with R 2 > 0.83 and cross-validation parameter, q pre 2 > 0.66 . The QSAR approach can help in understanding structural features that contribute to the action of the molecules, and hence can be used to design drugs with better anticancer activity.