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目的:寻找家蝇GABA 受体抑制剂的化学结构与生物活性之间的关系,为设计合成新的更高活性的家蝇GA-BA 受体抑制剂提供理论依据,从而为新农药的创制提供线索。方法:选择三类29个家蝇GABA 受体抑制剂,在SGI 工作站上,用SYBYL6.9软件,进行比较分析相似性指数分析。结果:模型的传统相关系数r~2=0.929,交叉验证系数q~2=0.713,F(4,24)=78.392,标准偏差S=0.273。结论:在CoMSIA 模型中,影响抑制剂活性的主要因素包括立体场,静电场和疏水场,对抑制剂的这些属性的合理设计可能增加抑制剂的生物活性。
Objective: To find out the relationship between the chemical structure and biological activity of housefly GABA receptor inhibitors, and to provide a theoretical basis for the design and synthesis of a new and more active housefly GA-BA receptor inhibitor, thereby providing a new pesticide creation clue. Methods: Three types of housefly GABA receptor antagonist were selected. On the SGI workstation, SYBYL6.9 software was used to analyze the similarity index. Results: The traditional correlation coefficient r2 = 0.929, cross validation factor q2 = 0.713, F (4,24) = 78.392 and standard deviation S = 0.273. CONCLUSIONS: In the CoMSIA model, the major factors affecting inhibitor activity include steric fields, electrostatic fields, and hydrophobic fields. Proper design of these properties of inhibitors may increase the biological activity of the inhibitor.