摘要
目的对23个四氢-咪唑-苯二氮酮(TIBO)类抗艾滋病药物分子进行定量构效关系(QSAR)研究。方法采用本实验室新近提出的三维全息原子场作用矢量(3D-HoVAIF)表征TIBO类抗艾滋病药物分子结构。然后运用偏最小二乘回归(partial least square regression,PLS)建立3D-HoVAIF描述符与TIBO类抗艾滋病药物活性之间的QSAR模型。结果用此方法建模的复相关系数(R2cum)、交互校验复相关系数(Q2cum)和模型的标准偏差(SD)分别为R2cum=0.824,Q2cum=0.778与SD=0.56,均优于文献值。结论3D-HoVAIF能较好表征TIBO类抗艾滋病药物分子结构信息,因而能建立具有良好稳定性和预测能力的QSAR模型。
Aim To study the quantitative structure-activity relationship （QSAR） of 23 tetrahydroimidazobenzodiazepinone （TIBO） as anti-HIV drug. Methods A newly developed three-dimensional holographic vector of atomic interaction field （3 D-HoVAIF） was used to describe the chemical structure of anti-HIV drug-23 TIBO, a partial least square regression （PLS） model was built. Results The obtained model with the cumulative multiple correlation coefficient （R^2cum） , cumulative cross-validated （Q^2cum） and standard error of estimation （SD） were R^2cum = 0. 824, Q^2cum = 0. 778 and SD = 0.56, respectively. The model had favorable estimation stability and good prediction capabilities. Conclusion Satisfactory results showed that 3D-HoVAIF with definite physic-chemical meanings and easy structural interpretation for structural characterization could preferably express information related to biological activitv of TIRO.
出处
《药学学报》
CAS
CSCD
北大核心
2006年第7期654-658,共5页
Acta Pharmaceutica Sinica
基金
山西省工业攻关项目基金资助项目(2006031204)
重庆市应用基础基金资助项目(01-3-6).
关键词
三维全息原子场作用矢量
定量构效关系
四氢-咪唑-苯二氮(艹卓)酮
抗艾滋病药物
three-dimensional holographic vector of atomic interaction field
quantitative structureactivity relationship
tetrahydroimidazobenzodiazepinone
anti-HIV drug
