南华大学学报:自然科学版
南華大學學報:自然科學版
남화대학학보:자연과학판
Journal of University of South China(Science and Technology)
2012年
1期
82-86
,共5页
含硫苯衍生物%生物毒性%定量结构活性%量子化学RM1方法
含硫苯衍生物%生物毒性%定量結構活性%量子化學RM1方法
함류분연생물%생물독성%정량결구활성%양자화학RM1방법
thiobenzene-containing derivatives%biological toxicity%RM1 method for quanchemistry%QSAR
应用分子力学,半经验量子化学RM1方法,对29个含硫苯衍生物的几何构型进行全优化,将一系列的量子化学参数用于其结构和对发光细菌生物毒性的QSAR研究中.利用SPSS13.0软件,用多元逐步回归法建立了含硫苯衍生物对发光细菌毒性与量化参数的多元回归方程,结果表明,前线轨道能量差△E,辛醇/水分配系数(lgKow),取代基的Hammett电荷效应常数∑σ,碳原子C(6)上的静电荷E(6)及苯环上碳原子的静电之和∑,E对其生物毒性有明显的影响,其生物毒性可用下列模型来定量描述:lg(1/EC50)=10.238—0.009△E+3.034E(6)+2.108∑E-0.2921gKow+0.522∑σ,N=29,R=0.930.
應用分子力學,半經驗量子化學RM1方法,對29箇含硫苯衍生物的幾何構型進行全優化,將一繫列的量子化學參數用于其結構和對髮光細菌生物毒性的QSAR研究中.利用SPSS13.0軟件,用多元逐步迴歸法建立瞭含硫苯衍生物對髮光細菌毒性與量化參數的多元迴歸方程,結果錶明,前線軌道能量差△E,辛醇/水分配繫數(lgKow),取代基的Hammett電荷效應常數∑σ,碳原子C(6)上的靜電荷E(6)及苯環上碳原子的靜電之和∑,E對其生物毒性有明顯的影響,其生物毒性可用下列模型來定量描述:lg(1/EC50)=10.238—0.009△E+3.034E(6)+2.108∑E-0.2921gKow+0.522∑σ,N=29,R=0.930.
응용분자역학,반경험양자화학RM1방법,대29개함류분연생물적궤하구형진행전우화,장일계렬적양자화학삼수용우기결구화대발광세균생물독성적QSAR연구중.이용SPSS13.0연건,용다원축보회귀법건립료함류분연생물대발광세균독성여양화삼수적다원회귀방정,결과표명,전선궤도능량차△E,신순/수분배계수(lgKow),취대기적Hammett전하효응상수∑σ,탄원자C(6)상적정전하E(6)급분배상탄원자적정전지화∑,E대기생물독성유명현적영향,기생물독성가용하렬모형래정량묘술:lg(1/EC50)=10.238—0.009△E+3.034E(6)+2.108∑E-0.2921gKow+0.522∑σ,N=29,R=0.930.
In this work,molecular mechanics and semi-empirical quantum chemistry RM1 methods were used to refine and optimize the geometry of 29 thiobenzene-containg derivartives and then the physicochemieal properties parameters,molecular parameters extracted from the geometric model along with indicator parameters were applied to establish the QSAR model for biological toxicity of thiobenzene-containg derivartives to photobacteria. Based on the multiple linear regression analysis,using software SPSS 13.0,equation was established between biological toxicity of thiobenzene-containing derivatives to photobacteria and the quantum chemical descriptors. The results indicate that biological toxicity of thiobenzene-containing derivatives to photobacteria was affected obviously by frontier orbital energy gap AE(ELuMO - EHOMo) ,Octanol/water Partition Coefficients(lg Kow), Hammett charge effect constant( , Electrostatic of C(6)E(6) as well as total electrostatic of benzene ring(∑E). Then,we establish a QSAR model(lg(1/EC50) = 10.;238 - 0.009△E + 3.034E(6) + 2. 108 ∑σ - 0.2921g Kow +0.522∑σR = 0.930)with satisfactory results