CAJ | 학술논문

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。
목적：결합조조집(RS)이론화분자형상분석법(MSA)연구료분을희규람류HIV-1정합매억제제적구효관계(SAR)；방법：연구삼수주요포괄기우분자형상적약전장삼수(Jurs)、투영삼수(Shadow indices)등。이용RS이론진행료핵속성화최소약간적분석，건립료결책규칙，연구료상응적구효관계。결과：총겁성표면적월대，상대소수표면적월소，약물적활성교고，유차추단약물적작용과정시재약소수정황하적괄도경건작용。이투영삼수 ShadowXZfrac 화 ShadowYlength 재결책규칙중빈번출현，단우무명학적방향성，설명대약물활성적영향비선성비교강。결론：본문적결과대연구항HIV약물적작용과정급설계잠재적신약균유일정적의의。
The structure-activity relationship study of HIV integrase inhibitors (INs) was performed with RS (rough sets) method and molecular shape analysis (MSA). Jurs parameters and Shadow indices were used. The Core and Reduction were analyzed by RS method, and decision rules were obtained. The RS analysis suggests that the greater total polar surface area and the little hydrophobic surface area are conducive to the activity, which implies that the action process of drug is a moderate hyrogen bond mechanism with weak hydrophobicity. The shadow indices such as ShadowXZfrac and ShadowYlength are very important in the decesion rules, but without definite direction, which tell us they are nonlinear to the activity. The result obtained in this study is instructive to the study of mechanism of INs and new potent INs.