QSAR Studies on trans-3,4-bispyridinylethylenes as a Potent and Novel Inhibitor of Protein Kinase B (PKB) having Inhibitory Action Against Tumor Cells

摘要

A series of trans-3, 4'-bispyridinylethylenes as potent and novel inhibitor of protein kinase B (PKB) having inhibitory action against tumor cells had been taken for QSAR study. A predictive QSAR model was obtained by using partial least square (PLS) regression method and its predictive power was validated by internal (leave one out method) and external (test set) validation. The best QSAR model was selected, having correlation coefficient (r) = 0.87, standard error of estimation (SEE) = 0.54 and Standard Error of Squared cross-correlation coefficient (q~2_se) 0.67. The regression analysis demonstrated that the topological parameter (T_T_N_4, T_C_C_5) and electrotoplogical parameters (SaaaCE-index, SsNH2E- index) are important for anti-cancer activity of trans-3, 4'-bispyridinylethylenes derivatives.