CAJ | 학술논문

利用粗糙集(RS)理论研究了嘧啶酮类HIV整合酶抑制剂(INs)的构效关系(SAR)。首先用量子化学方法得到HIV整合酶抑制剂的量化参数，由量化参数和活性数据构成了粗糙集的信息表；然后通过粗糙集方法，得到核和约简，提取出相应的决策规则，分析药物的构效关系，得出了一系列有意义的结论。研究结果提示整合酶抑制剂的作用机理有可能为是一个双位点作用过程，主要通过N(A4)和OH(A2)形成氢键实现药理作用。本文的结果对研究抗HIV药物的药理、作用机制及整合酶抑制剂的开发均有较强的意义。
이용조조집(RS)이론연구료밀정동류HIV정합매억제제(INs)적구효관계(SAR)。수선용양자화학방법득도HIV정합매억제제적양화삼수，유양화삼수화활성수거구성료조조집적신식표；연후통과조조집방법，득도핵화약간，제취출상응적결책규칙，분석약물적구효관계，득출료일계렬유의의적결론。연구결과제시정합매억제제적작용궤리유가능위시일개쌍위점작용과정，주요통과N(A4)화OH(A2)형성경건실현약리작용。본문적결과대연구항HIV약물적약리、작용궤제급정합매억제제적개발균유교강적의의。
The structure-activity relationship study of pyrimidones that are used as HIV integrase inhibitors (INs) was performed with the RS (rough sets) method. An RS process is a concise nonlinear process, and it has broad application foreground in the data mining of nonlinear life courses. In this paper, initially the parameters of HIV integrase inhibitors were computed with the quantum chemistry method, and the information table was constructed from the parameters (condition attributes) and biology activity (decision attributes). Based on the analysis of rough set theory, the core and reduction of attributes set were obtained. Then the decision rules were extracted and the structure-activity relationship was analyzed. From there, a series of useful conclusions were achieved. The results implies that the mechanism of INs may be a two-site action process, which is realized through hydrogen bonds of N (A4) and hydroxyl (A2).