TIBO类衍生物抗HIV-1活性的QSAR研究

QSRR Research on the Reactivity Parameter of TIBO Derivations for Anti-HIV-1

在分子图邻接矩阵的基础上,定义并计算了TIBO类衍生物原子的点价值iδ,利用图论方法建构了新的分子连接性指数mE,基于多元回归技术发展了对TIBO类衍生物药物的活性参数作出精确估算的定量结构-活性相关关系,得到的多元回归方程为:P=-274.563 80E-1+65.530 61E-1-149.681 6Jx-'1+26.084 7计算结果表明,抗H IV-1活性参数的计算值和实验值的一致性令人满意。

Atomic characteristic value δi of TIBO reverse transcriptase inhibitors were defined and calculated,then we calculated them by graph theory method to acquire a now molecular connectivity index ^mE based on the adjacency matrix. QSAR for estimating reactivity parameter of TIBO derivative were developed based on multiple regression,the multiple regression equations were proposed as fol- lows：P = -274. 563 8 ^0E^-1 ＋65. 530 6 ^1E^-1 - 149. 681 6 Jx^-1 ＋26. 084 7. The calculated results showed that the calculated reactivity parameter of 20 Anti - HIV.- 1 Inhibitors were in good agreement with the experimental data.