蜂毒溶血肽类似物定量构效关系计算分析  

Quantitative Structure-Function Relationship Studies on Hemolytic Activities of Melittin

作　　者：赵亚华[1] 赵长臣[1] 郑慧平[1] 廖富萍[1] 徐来祥[2] 高向阳[1] 

机构地区：[1]华南农业大学生命科学学院,中国广东广州510642 [2]曲阜师范大学生命科学学院,中国山东曲阜273165

出　　处：《生命科学研究》2007年第1期38-43,共6页Life Science Research

基　　金：国家自然科学基金资助项目(30570036);山东省教育厅重点科技计划资助项目(J06I04)

摘　　要：采用HyperChem7.0结构分析软件,对蜂毒溶血肽类似物的分子体积等结构参数进行了计算分析.分别利用多元线性回归、BP-神经网络计算法进行统计分析,获得两个相关性好的QSAR(quantitative struc-ture-function relationship)模型.结果显示,蜂毒肽溶血活性与生成热、键合能、表面积、分子体积、极化能、醇水分配系数、水合能相关.为降低溶血作用,指出在设计蜂毒肽结构时应尽量避免螺旋状结构,少用疏水性氨基酸.Semi-empirical method was utilized to examine the QSAR（quantitative structure-function relationship） of hemolytic activities of melittin by the software Hyper Chem7.0. Two models of QSAR were obtained by using the method of multiple linear regression and back-propagation artificial neural network. The result turned out that the hemolytic activity of the analogues of melittin was correlated with the heat of formation, binding energy, surface area, molecular volume, polarizability, logP and hydration energy. For the sake of reducing the hemolytic interaction, the results suggested on avoiding the helix structure when designing the analogues of melittin, and suggested on a reduced using of hydrophobic amino-acid.

关 键 词：蜂毒溶血肽 构效关系 线性回归 BP-神经网络 

分 类 号：Q786[生物学—分子生物学]