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运用比较分子力场分析(CoMFA)方法对39个化合物进行定量构效关系研究,比较同一叠合规则下不同系列之间以及同一系列下不同叠合规则之间的关系.从CoMFA静电场和立体场可以看出苯环2位负电势及4位大基团的负电势增加对活性有利;同时Triazolenitride杂环的取代中1,2,3三唑1取代和1,2,3,4四唑2取代最好;而Triazolesulfide中去掉杂环取代中相当N3位上的取代,活性明显升高
The structure-activity relationship of 39 compounds was studied by using comparative molecular force field analysis (CoMFA), and the relationship between different overlapping rules and different overlapping rules under the same overlapping rule was compared. From the CoMFA electrostatic field and the three-dimensional field can be seen that the benzene ring 2 negative potential and 4 large groups of negative potential increase favorable activity; the same time Triazole nitride substituted 1, 2, 3 triazole 1 Substituted and 1,2,3,4 tetrazole 2 replacement of the best; and Triazole sulfide in the heterocyclic substitution to replace considerable N3 substitution, the activity was significantly higher