麻痹性贝毒素生物毒性的量子化学研究  

Quantum Chemistry Study on Paralytic Shellfish Poisoning Toxins

作　　者：张永清[1,2] 刁宁[1] 

机构地区：[1]华南理工大学环境科学与工程学院,广东广州510006 [2]工业聚集区污染控制与生态修复教育部重点实验室,广东广州510006

出　　处：《环境科学与技术》2011年第1期22-25,44,共5页Environmental Science & Technology

基　　金：广东省自然科学基金(05300189);广东省科技计划资助(2007A020100001-13)

摘　　要：运用密度泛函(DFT)理论在B3LYP/6-31G(d)水平下计算了17种麻痹性贝毒素的量子化学结构描述符,采用修正Cp统计量为目标函数的改进蚁群算法进行变量选择,建立了麻痹性贝毒素的半数致死浓度与其量化参数之间的QSAR模型;模型的决定系数R2为0.968,交叉验证系数q2为0.858,表明模型具有良好的拟合效果和较好的预测能力;同时使用"jackknife法"检验模型,相关系数R有16个落在0.982～0.987之间,占总数的94.1%,表明模型具有较强的稳健性。在所考察的诸多参数中,分子最高占有轨道特征值EHOMO对麻痹性贝类毒素的半数致死剂量影响最大,其次为分子的次高占据轨道能量ENHOMO,说明分子的轨道相互作用和反应活性对麻痹性贝毒素的生物毒性具有决定性的影响。Quantum chemical descriptors computed with density functional theory at the B3LYP/6-31G（d） level and the modified ant colony algorithm with amended Cp statistical quantity as an objective function were used to set up QSAR models for the natural logarithm of semi-lethal doses of 17 paralytic shellfish poisoning（PSP） toxins.The model with high correlation coefficients（R2=0.968） and a high cross-validation test result（q2=0.858） shows that the model has high precision and good prediction capacity.The jackknife method is also used to test the model＇s stability and reliability.Among the descriptors investigated,the eigenvalue of the highest occupied molecular orbital plays the most important role in the lethal dose of PSP toxins,and the next highest occupied molecular orbital plays an important role in the medium lethal dose of PSP toxins.Thus it is concluded that the interaction of molecular orbitals and the molecule＇s reactivity have decisive influence on the biotoxicity of PSP toxins.

关 键 词：改进蚁群算法 麻痹性贝毒素 变量选择 QSAR 

分 类 号：X132[环境科学与工程—环境科学]