Tạp chí Đại học Thủ Dầu Một, S. 11 (2013)

Cỡ chữ:  Nhỏ  Vừa  Lớn

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

Bùi Thị Phương Thúy, Phạm Văn Tất, Lê Thị Đào

Tóm tắt

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 = 0.9999 and R2test = 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.

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Tạp chí Đại học Thủ Dầu Một, ISSN: 1859-4433