雌激素的3D-QSAR模型构建及其预测饲料与猪肉中雌激素对人体内分泌影响的应用  

Construction of 3D-QSAR Model of Estrogen and Its Effect on Human Endocrine in Pork and Feed

作　　者：方菁 申哲民[1] 袁涛[1] 张徐祥[2] Fang Jing;Shen Zhemin;Yuan Tao;Zhang Xuxiang(School of Environmental Science and Technology,State Environmental Protection Key Laboratory of Environmental Health Impact Assessment of Emerging Contaminants,Shanghai Jiaotong University,Shanghai 200240,China;State Key Laboratory of Pollution Control and Resource Reuse,Environmental Health Research Center,School of the Environment,Nanjing University,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：《生态毒理学报》2022年第4期72-79,共8页Asian Journal of Ecotoxicology

基　　金：上海交通大学“医工交叉基金”项目(YG2017ZD15);国家重大科技专项子课题(2017ZX07202005-005)。

摘　　要：雌激素作为环境内分泌干扰物对人体有内分泌干扰效应,影响人体健康。以雌激素受体相对亲和力(relative binding affinity,RBA)的对数表征生物活性,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(q 2=0.721,r 2=0.925)和CoMSIA(q 2=0.824,r 2=0.961)模型。对全国范围内各地区猪饲料和猪肉进行了雌激素含量检测与雌激素效应评估。植物雌激素在猪饲料和猪肉中检出率为75%和92%,天然雌激素在猪饲料和猪肉中检出率均为33%,合成雌激素在猪饲料中未检出,在猪肉中检出率为33%。利用饲料和肉中植物雌激素浓度计算得出,植物雌激素从猪饲料到猪肉中的生物富集系数为0.27~8.2。对全国范围内各地区猪肉进行了雌激素风险评估,结果显示虽然雌激素风险指数显示相对安全,但香芹酚、香豆素和β-谷甾醇等植物雌激素的雌激素效应较高,应引起重视。As an environmental endocrine disruptor,estrogen has an endocrine disrupting effect on the human body and affects human health.This paper uses the estrogen receptor relative binding affinity(RBA)to characterize the biological activity of estrogens and calculates the three-dimensional quantitative structure-activity relationship(3D-QSAR)of estrogen to obtain CoMFA(q 2=0.721,r 2=0.925)and CoMSIA(q 2=0.824,r 2=0.961)models.Estrogen concentration detection and estrogen effect evaluation were carried out on pig feed and pork in various regions of the country.Detection rate of phytoestrogens in pig feed and pork are 75%and 92%.Detection rate of natural estrogens in pig feed and pork are 33%.Synthetic estrogens were not detected in pig feed and the detection rate of synthetic estrogens in pork is 33%.The bioconcentration factor(BCF)of phytoestrogens from pig feed to pork is 0.27~8.2.An estrogen risk assessment has been conducted on pork.The results show that although the risk index indicates estrogens in pork are relatively safe,the phytoestrogens such as carvacrol,coumarin and beta-sitosterol have relatively high estrogenic effects.

关 键 词：雌激素 植物雌激素 雌激素受体 内分泌干扰效应 3D-QSAR 

分 类 号：X171.5[环境科学与工程—环境科学]