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核心技术专利：CN118964589B侵权必究

核心技术专利：CN118964589B侵权必究

Department of Biochemistry, University of Surrey, Guildford, England.

Xenobiotica. 1987 Nov;17(11):1351-61. doi: 10.3109/00498258709047165.

Correlations between biological activity and electronic structure for 7 polyaromatic hydrocarbons are reported. 2. Molecular orbital (MO) calculations by the MINDO/3 method indicate that the hydrophobic parameter, log P (the logarithm of the octanol/water partition coefficient) exhibits a parallelism with total electrophilic superdelocalizability, and a similar relationship is shown with protein binding. 3. Inhibition of dimethylnitrosamine (DMN) demethylase activity is linearly related to total nucleophilic superdelocalizability, and other correlations are shown with mutagenicity and benzo[a]pyrene hydroxylase (AHH) activity.

报道了7种多环芳烃的生物活性与电子结构之间的相关性。2. 用MINDO/3方法进行的分子轨道（MO）计算表明，疏水参数log P（正辛醇/水分配系数的对数）与总亲电超离域性呈平行关系，与蛋白质结合也呈现类似关系。3. 二甲基亚硝胺（DMN）脱甲基酶活性的抑制与总亲核超离域性呈线性相关，与致突变性和苯并[a]芘羟化酶（AHH）活性也呈现其他相关性。

Department of Biochemistry, University of Surrey, Guildford, England.

Xenobiotica. 1987 Nov;17(11):1351-61. doi: 10.3109/00498258709047165.

Correlations between biological activity and electronic structure for 7 polyaromatic hydrocarbons are reported. 2. Molecular orbital (MO) calculations by the MINDO/3 method indicate that the hydrophobic parameter, log P (the logarithm of the octanol/water partition coefficient) exhibits a parallelism with total electrophilic superdelocalizability, and a similar relationship is shown with protein binding. 3. Inhibition of dimethylnitrosamine (DMN) demethylase activity is linearly related to total nucleophilic superdelocalizability, and other correlations are shown with mutagenicity and benzo[a]pyrene hydroxylase (AHH) activity.

报道了7种多环芳烃的生物活性与电子结构之间的相关性。2. 用MINDO/3方法进行的分子轨道（MO）计算表明，疏水参数log P（正辛醇/水分配系数的对数）与总亲电超离域性呈平行关系，与蛋白质结合也呈现类似关系。3. 二甲基亚硝胺（DMN）脱甲基酶活性的抑制与总亲核超离域性呈线性相关，与致突变性和苯并[a]芘羟化酶（AHH）活性也呈现其他相关性。