- 期刊
抑制劑Benzaldehyde-O-alkyloximes對酪胺酸酶活性抑制QSAR模型
QSAR Model of Benzaldehyde-O-alkyloximes Inhibitors Exhibiting Tyrosinase Inhibitory Activity
摘要
本研究利用路徑分析(path analysis)與多元廻歸方程式(multiple regression analysis)探討酪胺酸酶抑制劑benzaldehyde-O-alkyloximes之化學結構與生物活性之關係，並建立量化構效關係(quantitative structure activity relationship, QSAR)模型。由研究模型發現酪胺酸酶活性抑制大小與抑制劑化學分子芳香環上氫原子方位配置有最大相關性，影響因素居次的是化學分子極性表面積，電子性與親水性也稍有間接的影響，最佳的化學結構與生物活性QSAR模型為：IC50=-1.264+2.046•H(下標 R(1+4+5))+0.055•PSA+0.429•Dipole
並列摘要
The quantitative structure activity relationship (QSAR) model of benzaldehyde--O-alkyloximes inhibitors was investigated via path analysis and multiple regression analysis. The results suggested that the 1, 4, 5 positions of the hydrogen on the benzaldehyde ring, polar surface area and dipole play an important role in tyrosinase inhibitory activity. The relationship can be expressed by the following regression equation: IC50=-1.264+2.046•H(subscript R(1+4+5))+0.055•PSA+0.429•Dipole
延伸閱讀
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