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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 .
By means of comparative molecular force field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA), 30 compounds of 2 alkyl (alkylthio) 5 pyrazolyl 1,3,4-oxadiazoles Azole, triazole) compounds for inhibiting the biological activity of Rhizoctonia solani.For CoMFA, the effect of different moving steps on the structure-activity relationship of electrostatic field and stereo field was studied. For CoMSFA, The effect of the parameters such as moving step length, field combination and attenuation factor α on the structure-activity relationship is studied and it is found that good results can be obtained when considering the contribution of three-dimensional field, hydrophobic field and hydrogen bond acceptor field, The most ideal 3D QSAR model for the species-by-species method and the resulting 3D contour map provide a powerful guide for the discovery of higher active compounds.