CAJ | 학술논문

艾滋病对人类的健康构成了很大的威胁，因此，抗艾滋病药物的研究设计成为了当今社会的重要任务之一．本文采用基于R基团搜索技术的Topomer CoM FA 方法，对60个2‐氨基‐6‐磺酰苯甲腈衍生物分子进行了三维定量构效关系分析．所得优化模型的拟合、交互验证及外部验证的复相关系数分别为0．851、0．601和0．671；并采用 Topomer Search 技术对ZINC数据库进行R基团的虚拟筛选，最终得到5个Ra基团和2个Rb 基团，并设计出了10个新化合物．研究结果表明：所建立的 Topomer CoM FA模型具有良好的稳定性和预测能力；基于R基团的Topomer Search技术可以有效地筛选并设计出新的化合物，这为抗艾滋病新药设计提供了依据．
애자병대인류적건강구성료흔대적위협，인차，항애자병약물적연구설계성위료당금사회적중요임무지일．본문채용기우R기단수색기술적Topomer CoM FA 방법，대60개2‐안기‐6‐광선분갑정연생물분자진행료삼유정량구효관계분석．소득우화모형적의합、교호험증급외부험증적복상관계수분별위0．851、0．601화0．671；병채용 Topomer Search 기술대ZINC수거고진행R기단적허의사선，최종득도5개Ra기단화2개Rb 기단，병설계출료10개신화합물．연구결과표명：소건립적 Topomer CoM FA모형구유량호적은정성화예측능력；기우R기단적Topomer Search기술가이유효지사선병설계출신적화합물，저위항애자병신약설계제공료의거．
Acquired Immunodeficiency Syndrome (AIDS) has been threatening human health , the study of anti‐HIV drug design has become one of the important tasks of today's society . In this paper ,a three‐dimensional quantitative structure‐activity relationship (3D‐QSAR) study for 60 2‐amino‐6‐arylsulfonylbenzonitrile derivatives was established using Topomer CoMFA .The multiple correlation coefficient of fitting ,cross validation and external valida‐tion were 0 .851 ,0 .601 and 0 .671 ,respectively .Topomer Search was used to search R groups from ZINC database .As the result ,5 Ra groups and 2 Rb groups were selected .Finally ,we designed 10 new compounds .The results indicated that Topomer CoMFA model had both fa‐vorable estimation stability and good predictive capability .Topomer Search technology could be effectively used to screen and design new compound ,and had good predictive capability to guide the design of new Anti‐HIV drugs .