一类吡唑衍生物的3D-QSAR研究  

3D-QSAR Study of a Set of Pyrazole Derivatives

作　　者：王建国[1] 陈寒松[1] 赵卫光[1] 马翼[1] 李正名[1] 韩玉芬[1] 

机构地区：[1]南开大学元素有机化学研究所元素有机化学国家重点实验室,天津300071

出　　处：《化学学报》2002年第11期2043-2048,共6页Acta Chimica Sinica

基　　金：国家 8 63农业与生物技术 (No .2 0 0 1AA2 3 5 0 11);国家自然科学基金 (No.2 983 2 0 5 0 )重点资助项目

摘　　要：通过比较分子力场分析方法 (CoMFA)和比较分子相似性指数分析方法 (CoMSIA) ,系统研究了 30个 2 烷基(烷硫基 ) 5 吡唑基 1,3,4 二唑 (噻二唑、三唑 )类化合物抑制水稻纹枯病菌生物活性的三维定量构效关系 .对于CoMFA ,研究了不同移动步长对考虑静电场和立体场作用时构效关系的影响 ;对于CoMSIA ,研究了移动步长、场的组合、衰减因子α等参数变化对构效关系的影响 ,发现当考虑立体场、疏水场、氢键受体场的贡献时能得到较好的结果 .分别得到了两种方法最为理想的 3D QSAR模型 ,所得三维等值线图为发现更高活性化合物提供了有力的指导作用 .A systematic study of three dimensional quantitative structure activity relationship (3D QSAR) on 30 compounds of 2 alkyl(alkythio) 5 pyrazoyl 1,3,4 oxadiazoles (thiodiazoles and triazoles) was performed with respect to their fungicidal activities against rice sheath blight through comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). For CoMFA, the influence of different grid spaces on structure activity relationship was investigated. For CoMSIA, the influence of variations of grid space, combinations of all kinds of field types and attenuation factor α was studied. It was found that the most satisfactory 3D QSAR models could be constructed by taking into account of the components of steric, hydrophobic and HB acceptor. The resulting 3D contour maps provided useful guidance for more potent compounds discovery.

关 键 词：吡唑衍生物 水稻纹枯病 COMFA COMSIA 3D-QSAR 比较分子场方法 结构 杀菌剂 生物活性 三维定量构效关系 

分 类 号：TQ450[化学工程—农药化工]