TAILIEUCHUNG - Prediction of physicochemical properties and anticancer activity of similar structures of flavones and isoflavones

The reliability of Quantitative Structure – Activity or Property Relationships for prediction of physico-chemical properties and anticancer activity of flavone and isoflavone derivatives was improved by using the quantitative relationships between structurally similar flavone and isoflavone structures (QSSRs). The targeted-compound method was developed by a training set, which contains only similar compounds structurally to target compound. The structural similarity is presented by multidimensional correlation between the dimensions of atomic-charge descriptors of target compound and those of predictive compounds with R2 fitness = and R2 test = . The available physicochemical properties and anticancer activities of predictive substances in training set were used in the usual manner for predicting the unknown physicochemical properties and anticancer activity of target substances. Preliminary results show that the targeted - compound method yields the predictive results within the uncertain extent of experimental measurements. | Prediction of physicochemical properties and anticancer activity of similar structures of flavones and isoflavones Tạp chí Đại học Thủ Dầu Một, số 4 (11) – 2013 PREDICTION OF PHYSICOCHEMICAL PROPERTIES AND ANTICANCER ACTIVITY OF SIMILAR STRUCTURES OF FLAVONES AND ISOFLAVONES Bui Thi Phuong Thuy(1), Pham Van Tat(2), Le Thi Dao(3) (1) University of Hue Science, (2) Industrial University of Ho Chi Minh City, (3) Thu Dau Mot University ABSTRACT The reliability of Quantitative Structure – Activity or Property Relationships for prediction of physico-chemical properties and anticancer activity of flavone and isoflavone derivatives was improved by using the quantitative relationships between structurally similar flavone and isofla- vone structures (QSSRs). The targeted-compound method was developed by a training set, which contains only similar compounds structurally to target compound. The structural similarity is presented by multidimensional correlation between the dimensions of atomic-charge descriptors of target compound and those of predictive compounds with R2fitness = and R2test = . The available physicochemical properties and anticancer activities of predictive substances in training set were used in the usual manner for predicting the unknown physicochemical properties and anticancer activity of target substances. Preliminary results show that the targeted - compound method yields the predictive results within the uncertain extent of experimental measurements. Keywords: QSSR models; physicochemical property; anticancer activity. * 1. Introduction relationships (QSPRs) has been interesting Physicochemical properties and biolo- for using structural descriptors to predict the gical activity of pure substances deriving several physico-chemical properties. from experimental measurements are servi- One of the last attempts Dearden pro- ceable only for a small portion referring to posed a QSPR model for

• Hoá học
• QSSR models
• Physicochemical property
• Anticancer activity
• Similar structures
• Flavones and isoflavones