一个用于有机物生物活(毒)性研究的新拓扑指数

A Novel Topological Index for the Study of Biological Activity(Toxicity) of Organic Compounds

关键词:  拓扑指数  有机物  分子连接性  生物活(毒)性

Key words:  topological index  organic compounds  molecular connectivity  biological activity (toxicity)

摘要:

提出一个新的拓扑指数Y_i,即隐氢图中的所有相邻边的一阶分子连接性指数的乘积之和占分子中有效碳原子的分率.用Y_i研究取代苯、甲基苯、卤代苯、卤代烃、氯苯、含氮杂环化合物和直链伯醇的生物活(毒)性,建立相应的相关方程(r=0.9203~0.9914).计算出部分取代苯类化合物对发光菌(Photobacterium phosphoreum)、呆鲦鱼(Pimephales promelas)、大型蚤(Daphnia magua straus)、酵母菌(Saccharomyces cerevisiae)和绿藻Green algae的毒性数据.新的拓扑指数易于计算,有较高的结构区分能力,新方法计算方便,物理意义明确.

Abstract:

A novel topological index (Y_i) reflecting the structure of organic compounds are developed and employed in the study of biological activity(toxicity) of organic compounds,such as substituted benzenes,methylbenzene, benzene halide,aromatic halide, chlorobenzene,nitrogen containing heterocyles,and linear alcohol. The index(Y_i) is the ratio of production sum of connectivity index of all the first order molecules with neighboring sides to effective carbons in molecules in the hydrogen-suppressed graph. The toxicities of some substituted benzenes were calculated for Photobacterium phosphoreum,Pimephales promelas,Daphnia magua straus,Saccharomyces cerevisiae,Green algae. The Y_i has a close correlation with the selected biological activities of compounds(r=0.9203~0.9914). This method is convenient in calculation, and has a clear physical significance and a good ability in structure-distinguishing.