乙酰苯胺类化合物的QSAR研究

利用量子化学程序计算了17个乙酰苯胺化合物的量子化学参数（如最高占据轨道能级、最低空轨道能级、极化率、杂原子静电荷、偶极矩等），并对化合物的最小阻滞浓度（MBC）进行了定量结构-活性相关（QSARs）分析，其中最高占据轨道能级、极化率、N（3）原子静电荷3个参数共同构建的模型准确性最高（R=0．907，F-20．064）．该模型说明化合物毒性与脂溶性关系不大，而是可能通过与受体间提供电子发挥效应，且N（3）原子为作用位点．同时利用该模型对MBC进行了理论预测，结果表明该模型能很好地预测化合物的MBC，预测值与实验值误差较小．

QSAR Study of Acetanilide Derivatives

The quantum chemistry parameters of 17 acetanilides such as E_(HOMO),E_(LUMO),polarizability(P),electrostatic charge of N and O atoms,dipole moment were calculated using quantum chemistry program.Quantitative structure-activity relationships(QSARs) were developed for the minimum blocking concentration(MBC).In the models E_(HOMO),P and electrostatic charge of atom N(3) had a good correlativity because the model(3) had higher precision(R=(0.907,)F=20.064) than 1-2 variables(model(1):R~2=0.581;model(2): R~2=0.729).These models illustrated that the correlation between toxicities of compounds and lg P was little.Firstly E_(HOMO) variable showed that these compounds may be the electron donor when they interacted with organism.Secondly the electrostatic charge of atom N(3) indicated that this atom should offer electron to organism and it maybe the action position.This entire phenomenon similarly proved compounds afforded electron.It was presumed that these compounds were basically reactive organisms in their mechanisms of toxicity.Simultaneously predicted values of MBC were calculated according to model(3).It was found that the model had a good predictive capability.Differences of predicted and observed values were small.