二吡啶苯并二氮杂酮化合物抑制HIV-1的定量构效关系研究  

Studies on the QSAR of Dipyridobenzodiazepinone compounds

作　　者：林琼[1] 许旋[1] 陆高峰[1] 

机构地区：[1]华南师范大学化学与环境学院

出　　处：《佛山科学技术学院学报（自然科学版）》2005年第3期47-50,共4页Journal of Foshan University(Natural Science Edition)

摘　　要：应用量子化学M P 3方法对电子结构进行优化,并用M NDO方法计算了21种二吡啶苯并氮杂酮化合物的电子结构,并对其抑制H IV-1病毒活性进行了Q SAR研究,结果得到了一个多元线性方程。二吡啶苯并氮杂草酮化合物的活性与7位上的净电荷Q7、偶极矩D IPO以及C环上的净电荷QC之间有较大的关系。当7位上的正电荷越多则活性越大,分子的偶极矩越小则活性越大,当C环上的净电荷总和越负则活性越大。相关分析的数据还表明,在影响活性大小的诸多因素中,Q7的影响最大。其次是logP与D IPO。据此,可以预测并指导合成有关的抗H IV-1的药物。The relationships between the electron structures and the anti-HIV-1 activities of 21 dipyridobenzodiazepinone compounds were studied by the means of MNDO quantum chemistry method. We have got a stepwise regressive rule： it is that Q7, DIPO,Qc,logP are the main quantum chemical indexes influencing the activities of dipyridobenzodiazepinone compounds. The more positive charge in the 7-possition atoms, the better activities compounds will have . Meanwhile, when the dipole moment DIPO or the logP of the compounds increases, the compounds will show better activities. But more negative charge in the C ring will make the compounds less active. We may forecast the activity of this kind of compounds according to the QSAR.

关 键 词：二吡啶苯并氮杂酮化合物 QSAR 抗HIV-1 PM3 MNDO 

分 类 号：O626.32[理学—有机化学]