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目的:结合粗糙集(RS)理论和分子形状分析法(MSA)研究了苯乙烯喹啉类HIV-1整合酶抑制剂的构效关系(SAR);方法:研究参数主要包括基于分子形状的弱电场参数(Jurs)、投影参数(Shadow indices)等。利用RS理论进行了核属性和最小约简的分析,建立了决策规则,研究了相应的构效关系。结果:总极性表面积越大,相对疏水表面积越小,药物的活性较高,由此推断药物的作用过程是在弱疏水情况下的适度氢键作用。而投影参数ShadowXZfrac和ShadowYlength在决策规则中频繁出现,但又无明确的方向性,说明对药物活性的影响非线性比较强。结论:本文的结果对研究抗HIV药物的作用过程及设计潜在的新药均有一定的意义。
OBJECTIVE: To study the structure-activity relationship (SAR) of styrene quinolone HIV-1 integrase inhibitors by using rough set (RS) theory and molecular shape analysis (MSA). Methods: The parameters of the study mainly include the molecular structure- Jurs, Shadow indices, and the like. The use of RS theory of nuclear attributes and minimum reduction analysis, the establishment of a decision rule, the corresponding structure-activity relationship. Results: The larger the total polar surface area, the smaller the relative hydrophobic surface area, and the higher the activity of the drug, it is concluded that the drug action process is a modest hydrogen bond effect in the case of weak hydrophobicity. The shadowing parameters ShadowXZfrac and ShadowYlength frequently appear in the decision rules, but there is no clear directionality, indicating that the impact on the drug activity is relatively non-linear. CONCLUSIONS: The results of this paper are of great significance to the research on the action process of anti-HIV drugs and the design of potential new drugs.