雌激素的3D-QSAR模型构建及其在饲料与鸡肉中含量的测定以及对人体的影响  

3D-QSAR predicts the endocrine disrupting effect of estrogen and measures and evaluates the effect of estrogen in chicken feed and chicken on the human body

作　　者：方菁 申哲民[1] 袁涛[1] 张徐祥[2] FANG Jing;SHEN Zhemin;YUAN Tao;ZHANG Xuxiang(Shanghai Jiaotong University,School of Environmental Science and Technology,State Environmental Protection Key Laboratory of Environmental Health Impact Assessment of Emerging Contaminants,Shanghai,200240,China;Nanjing University,School of the Environment,State Key Laboratory of Pollution Control and Resource Reuse,Environmental Health Research Center,Nanjing,210023,China)

机构地区：[1]上海交通大学环境科学与工程学院,国家环境保护新型污染物环境健康影响评价重点实验室,上海200240 [2]南京大学环境学院环境卫生研究中心,污染控制与资源再利用国家重点实验室,南京210023

出　　处：《环境化学》2023年第4期1077-1084,共8页Environmental Chemistry

基　　金：上海交通大学“医工交叉研究基金”(YG2017ZD15)资助.

摘　　要：雌激素对人体有显著的内分泌干扰效应.本文以雌激素受体相对亲和力(relative binding affinity,RBA)作为生物活性,对雌激素进行了三维定量构效关系(3D-QSAR)计算,得到具有较好预测能力的CoMFA(交叉验证相关系数q^(2)=0.721,非交叉验证相关系数r^(2)=0.925)和CoMSIA(q^(2)=0.824,r^(2)=0.961)模型.并对国内各地区鸡肉进行了雌激素含量检测与雌激素效应评估.植物雌激素在鸡饲料和鸡肉中检出率为69%和84%;天然雌激素在鸡饲料和鸡肉中检出率为53%和50%.检测及评估结果显示绝大部分鸡肉可以安全食用,但鸡肉中含有的己烯雌酚、17α-乙炔雌二醇以及香芹酚所具有的雌激素效应值得引起重视.Estrogen has a significant endocrine disrupting effect on the human body.In this paper,the relative binding affinity(RBA)was used as the biological activity,and the three-dimensional quantitative structure-activity relationship(3D-QSAR)calculation of estrogen was carried out.CoMFA(q^(2)=0.721,r^(2)=0.925)and CoMSIA(q^(2)=0.824,r^(2)=0.961)models with good predictive ability are obtained.The detection rates of phytoestrogens in chicken feed and chicken were 69%and 84%;the detection rates of natural estrogens in chicken feed and chicken were 53%and 50%.The results show that most chickens are safe to eat,but the estrogenic effects of diethylstilbestrol,17α-ethinyl estradiol and carvacrol in chicken are worthy of attention.

关 键 词：雌激素 植物雌激素 3D-QSAR 激素效应 评估 

分 类 号：X503.1[环境科学与工程—环境工程]