吲哚芳砜类化合物定量构效关系研究  

Quantitative structure-activity relationships for indolyl aryl sulfone compounds

作　　者：俞青芬 YU QingFen(School of Chemistry and Chemical Engineering,Qinghai Minzu University,Xining 810007,China)

机构地区：[1]青海民族大学化学化工学院,西宁810007

出　　处：《北京化工大学学报（自然科学版）》2024年第5期29-38,共10页Journal of Beijing University of Chemical Technology(Natural Science Edition)

基　　金：国家自然科学基金(51963018)。

摘　　要：从文献中选取76种具有抗人类免疫缺陷病毒(HIV)活性的吲哚芳砜类化合物,采用分子结构描述符对其进行结构表征。通过逐步回归分析法,从28个结构参数中筛选出10个参数作为回归方程的最终变量,构建了吲哚芳砜类化合物的分子结构与抗HIV活性之间的定量关系模型。所建模型的复相关系数R为0.904 9,表明该模型的拟合效果较好,可以反映吲哚芳砜类化合物分子结构与生物活性之间的相关关系。留一法(LOO)交互检验结果表明,R为0.856 7,标准偏差(Std)为0.445 5,说明所建模型具有较好的稳定性和可靠性,可以用于预测吲哚芳砜类化合物的抗HIV活性。Seventy-six indole aryl sulfone compounds with anti-human immunodeficiency virus(HIV)activity were selected from the literature and their structures were characterized by molecular structure descriptors.Using stepwise regression analysis,10 parameters were selected from 28 structural parameters as the final variables of the regression equation,and a quantitative relationship model between the molecular structure and anti-HIV activity of indole aryl sulfone compounds was constructed.The multiple correlation coefficient R of the model was 0.9049,indicating that the model had a good fitting effect and could reflect the correlation between the molecular structure and biological activity of indole aryl sulfone compounds.The results of leave-one-out(LOO)cross-validation showed that R was 0.8567,and the standard deviation Std was 0.4455,indicating that the model had good stabil-ity and reliability and can be used to predict the anti-HIV activity of indole aryl sulfone compounds.

关 键 词：吲哚芳砜类化合物 抗艾滋病药物 分子结构参数 定量构效关系 

分 类 号：TQ468.5[化学工程—制药化工]