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应用分子力学方法MM+和半经验量子化学PM3法得到了32种苯甲酸衍生物的优势构象,利用量子化学算法和分子图形学技术获得电子结构、几何结构和拓扑结构参数,并将这些参数与苯甲酸衍生物在兔子主动脉造粒系统中的生理活性的大小相关联。结果表明:苯甲酸衍生物在兔子主动脉造粒系统中的生理活性大小与改进的分子连接性指数1J、第20号碳原子电荷Q和分子激化率P的关系密切。一下建立了32种苯甲酸衍生物的构效关系式。
The dominant conformations of 32 benzoic acid derivatives were obtained by molecular mechanics method MM + and semi-empirical quantum chemical PM3 method. The electronic structure, geometrical structure and topological structure parameters were obtained by using quantum chemistry algorithm and molecular graph technique. Formic acid derivatives in rabbit aortic granulation system, the size of the physiological activity associated. The results showed that the bioactivity of benzoic acid derivatives in the rabbit aortic granulation system was closely related to the improved molecular connectivity index 1J, the charge Q on the 20th carbon atom and the molecular excitation rate P. About 32 kinds of benzoic acid derivatives established the structure-activity relationship.