脂肪醇生物活性和理化性质的QSAR/QSPR研究

为了研究脂肪醇结构-性质(活性)的定量关系,用相对键长取代拓扑距离,结合距离矩阵,提出了距离调和拓扑指数Te,Te和醇的许多理化性质和生物活性具有良好的相关性.用Te及δ(醇中和羟基相连的碳原子的支化度)与脂肪醇的溶解度、辛醇/水分配系数、急性生物毒性、蒸发热、摩尔磁化率关联,复相关系数分别为0.9955,0.9951,0.9941,0.9964,0.9968,优于文献.同时与脂肪醇的气相色谱保留指数也相关得很好,相关系数为0.9956.结果表明,Te指数可用于醇多种理化性质和生物活性的预测.

QSAR/QSPR study on bioactivities and physico-chemical properties of aliphatic alcohols

By replacing the topological distance with the related ratio of bond length to C-C bond length,the distance harmonic index Te based on distance matrix D was derived for studying the QSPR/QSAR of aliphatic alcohols.Te was correlated with the bioactivities and physico-chemical properties of alcohols.The correlation coefficients of solubility(Sw),octanol-water partition coefficients(Kow),acute toxicity(LC 50),vaporization heat(Hv) and molar magnetic susceptibility(Xm) of the alcohols with Te,δ(the point valence of carbon that is connected by —OH) were 0.9955,0.9951,0.9941,0.9964,and 0.9968,respectively,which were even better than those obtained in the literature.Tewas also correlated well with the gas chromatography retention index(RI) of the alcohols with the correlation coefficient of 0.9956.It is concluded that Tecan be used to predict the multiple bioactivities and physico-chemical properties of aliphatic alcohols.