PREDICTION OF ANTICANCER ACTIVITY HELA OF FLAVONOID COMPOUNDS ISOLATING FROM Cynara scolymus L. AND Artocarpus Incisa L. USING MODELS QSAR 2D VÀ 3D

Abstract

In this work, the compounds quercetin and cynaroside of flavonoid derivatives were isolated from Cynara scolymus L. and Artocarpus Incisa L. with toxigenicity activity for Hela cell line. The models QSAR_MLR (k = 9) with R2train of 0.955, R2pred of 0.932 and QSAR_ANN I(9)-HL(5)-O(1) with R2train of 0.996 and R2pred of 0.988 were constructed to define the activity pGI₅₀ of flavonoids for cell line Hela. The model QSAR_ANN was used to predict the pGI₅₀ of 10 new designed compounds from lead compouds quercetin and cynaroside. The value MARE,% of 1.864 for the predicted results pGI₅₀ from QSAR_ANN was smaller than the value MARE,% = 3.906% of QSAR_MLR model. The anticancer activities of quercetin and cynaroside, and 10 new designed coumpounds resulting from model QSAR_ANN were a good agreement with those from experiment and higher those from lead coumpounds, respectively.