卤代咔唑类污染物潜在人体蓄积性差异分析  

Potential human accumulation difference of polyhalogenated carbazoles pollutants

作　　者：马俊超 秦超 王泽铭 李泽楷 高彦征[2] MA Jun-chao;QIN Chao;WANG Ze-ming;LI Ze-kai;GAO Yan-zheng(School of Biological and Environmental Engineering,Chaohu Regional Collaborative Technology Service Center for Rural Revitalization,Chaohu University,Hefei 238000,China;Institute of Organic Contaminant Control and Soil Remediation,Nanjing Agricultural University,Nanjing 210095,China)

机构地区：[1]巢湖学院生物与环境工程学院,环巢湖乡村振兴协同技术服务中心,安徽合肥238000 [2]南京农业大学,土壤有机污染控制与修复研究所,江苏南京210095

出　　处：《中国环境科学》2024年第11期6435-6441,共7页China Environmental Science

基　　金：国家杰出青年科学基金资助项目(41925029);国家自然科学基金资助项目(42107221,221611320111,U22A20590);中国博士后科学基金面上项目(2023M741738)。

摘　　要：本研究以人血清白蛋白(HSA)为模式蛋白,通过光谱学和量子化学计算手段,分析其与4种典型卤代咔唑(PHCZs)——3-溴咔唑(3BCZ)、2,7-二溴咔唑(27BCZ)、3,6-二溴咔唑(36BCZ)和3,6-二氯咔唑(36CCZ)间互作效应,以评估其潜在人体蓄积性差异及机制.研究发现,4种PHCZs均能结合在HSA位点2,分子间结合强弱顺序依次为:36BCZ(3.89×10^(5)L/mol)>36CCZ(3.41×10^(5)L/mol)>3BCZ(1.43×10^(5)L/mol)>27BCZ(2.95×10^(4)L/mol).由于分子间结合稳定性好且对HSA结构损伤较小,不同PHCZs在人体内具有较强的潜在蓄积性.量子化学计算表明,不同PHCZs分子表面静电势负面积的大小和分布对分子间结合起到决定性作用.本研究揭示了常见PHCZs潜在人体蓄积性差异及机制,对于明确环境中需要重点监测和管控的PHCZs种类以及PHCZs人体健康风险评估具有重要指导意义.To evaluate the potential human accumulation difference and mechanism of polyhalogenated carbazoles(PHCZs),this study chose human serum albumin(HSA)as a model protein and used spectroscopy and quantum chemical calculations to analyze the interaction effects between HSA and four typical PHCZs,i.e.,3-bromocarbazole(3BCZ),2,7-dibromocarbazole(27BCZ),3,6-dibromocarbazole(36BCZ),and 3,6-dichlorocarbazole(36CCZ).All four PHCZs could bind to site 2 of HSA,with the order of intermolecular binding strength as follows:36BCZ(3.89×10^(5)L/mol)>36CCZ(3.41×10^(5)L/mol)>3BCZ(1.43×10^(5)L/mol)>27BCZ(2.95×10^(4)L/mol).Due to the better stability of intermolecular binding and minimal damage to the HSA structure,different PHCZs may have a stronger potential for bioaccumulation in the human body.Quantum chemical calculations indicated that the size and distribution of the negative molecular surface electrostatic potential area of PHCZs played a decisive role in intermolecular binding.This study revealed the potential human accumulation difference and mechanism of common PHCZs,which is of great guiding significance for identifying the types of PHCZs that need to be monitored and controlled in the environment,as well as for the human health risk assessment of PHCZs.

关 键 词：卤代咔唑 人血清白蛋白 生物积累 分子动力学模拟 量子化学计算 

分 类 号：X503.1[环境科学与工程—环境工程]