黄酮类化合物抗氧化活性的Free-Wilson模型  

A FREE-WILSON MODEL OF ANTIOXIDATIVE ACTIVITIES FOR FLAVONOIDS COMPOUNDS

作　　者：朱利兰[1] 

机构地区：[1]徐州工程学院体育学院,徐州221008

出　　处：《营养学报》2012年第4期392-394,399,共4页Acta Nutrimenta Sinica

基　　金：江苏省高校自然科学基金(No.05KJD150221)

摘　　要：目的建立18种黄酮类化合物抗氧化活性(lgTEAC)和分子结构的定量构效关系模型。方法采用Free-Wilson法产生黄酮类化合物分子的结构参数(Xij),运用最佳变量子集回归法建立抗氧化活性的4参数(X2,X4,X5,X6)的Free-Wilson模型。结果所建QSAR模型的相关系数(R)及估计误差(S)依次为0.952、0.071,通过Fischer和VIF检验,具有良好的稳健性和预测能力。结论根据进入模型的4个参数可知,A环、B环上羟基是影响黄酮类衍生物抗氧化活性的主要因素。[营养学报,2012,34(4):392-394,399]Objective To establish the relationship（QSAR model） between antioxidant activities（lgTEAC） and molecular structure parameters of 18 flavonoid compounds.Method The molecular structure parameters（Xij） of the above compounds were calculated by Free-Wilson method,and then the Free-Wilson model of four parameters（X2,X4,X5,X6） were established with Leaps-and-Bounds regression of multivariate statistical regression.Results The correlation coefficient（R） and standard error（S） of the model were 0.952 and 0.071 respectively,and the model was highly reliable and had good predictive ability by using Fischer and VIF methods.Conclusion Form the model,it can be seen that the hydroxyl group on A cycle,B cycle in the flavonoids molecules are the decisive factors to affect the the antioxidant activity for the flavonoids derivatives.

关 键 词：黄酮类化合物 抗氧化活性 Free-Wilson法 羟基 定量构效关系 

分 类 号：TS201.2[轻工技术与工程—食品科学]