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。 The dominant conformations and electronic structures of 19 TIBO HIV-1 reverse transcriptase inhibitors were calculated using MM_ + method and semi-empirical quantum chemical MNDO method. The quantitative structure-activity relationship of anti-HIV-1 activity and electronic structure was obtained. The results showed that: (1) The larger the volume of the TIBO derivatives, the smaller the polarity, that is, the greater the hydrophobicity is, the better the inhibition of HIV-1 activity is. (2) There is a large positive area in the compound, The activity of the drug is favorable when the electrophilic group is connected.