TÀI LIỆU ĐH THỦ DẦU MỘT

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PREDICTION OF PHYSICOCHEMICAL PROPERTIES AND ANTICANCER ACTIVITY OF SIMILAR STRUCTURES OF FLAVONES AND ISOFLAVONES/Bui Thi Phuong Thuy , Pham Van Tat, Le Thi Dao, Tạp chí Đại học Thủ Dầu Một, số 4 (11) – 2013, tr.37-43.

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 = 0.9999 and R2 test = 0.9999. 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.

Từ khóa: QSSR models; physicochemical property; anticancer activity.

7 p duyet 17/03/2015 328 1

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