摘要
应用分子力学MM_+方法,半经验量子化学MNDO法计算了19个TIBO HIV-1逆转录酶抑制剂的优势构象和电子结构,得到了其抗HIV-1活性与电子结构的定量构效关系。结果表明:(1)TIBO类衍生物的体积越大、极性越小,即疏水性越大对抑制HIV-1活性越有利;(2)化合物中存在较大的正电区域,当C_2原子连接吸电性基团时对药物的活性有利。
To analyze the QSAR of 19 TIBO HIV-1 Inhibitors, the MM+ geometry optimization and MNDO cjuantum chemical indexes had been performed. A significant QSAR was obtained. It can be concluded as below: (1) The bigger volumns and less dipole moments of the TIBO derivations have, the higher activities they will be have; (2) The substitients in C2, which is elec-tronacceptor, can enhance the inhibitory activity of TIBO derivations.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2002年第4期405-408,共4页
Computers and Applied Chemistry
基金
国家自然基金(No:29836140)
