title: Study on the Mechanism of Interaction between Phthalate Acid Esters and Bovine Hemoglobin.
abstract: Phthalate acid esters (PAEs) are widely used in plastic products as a series of chemical softeners. However, PAEs, which now exist in many environmental media such as the atmosphere, water, and soil, have been shown to be environmental endocrine disruptors. Hemoglobin is a functional protein that carries oxygen in the red blood cells of animals. This study aims at revealing the interactions between bovine hemoglobin (BHb) and PAEs using spectroscopic and molecular modeling methods. The results indicate that the selected representative PAEs-dimethyl phthalate (DMP), diethyl phthalate (DEP), and dibutyl phthalate (DBP)-can interact with BHb to form BHb-PAE complexes with one binding site, mainly relying on hydrophobic forces, with the affinity order DMP > DEP > DBP, opposite to the order of side-chain length. The binding of PAEs can cause conformational and micro-environmental changes in BHb, which may affect the physiological functions of Hb. Furthermore, molecular docking was applied to define the specific binding sites, the results of which show that all the three PAEs can bind into the central cavity of BHb. The study contributes to expound the toxic mechanism of PAEs in vivo from the point of hematological toxicology.
authors.affiliation: State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology , 73 Huanghe Road, Harbin 150090, P.R. China.|School of Marine Science and Technology, Harbin Institute of Technology, Weihai , 2 Wenhua West Road, Weihai 264209, P.R. China.|Guangzhou Key Laboratory of Environmental Exposure and Health, School of Environment, Jinan University , Guangzhou 510632, P.R. China.
authors.forename: Zhenxing
authors.initials: Z
authors.lastname: Chi
authors.affiliation: School of Marine Science and Technology, Harbin Institute of Technology, Weihai , 2 Wenhua West Road, Weihai 264209, P.R. China.
authors.forename: Jing
authors.initials: J
authors.lastname: Zhao
authors.affiliation: State Key Laboratory of Urban Water Resource and Environment, Harbin Institute of Technology , 73 Huanghe Road, Harbin 150090, P.R. China.|School of Marine Science and Technology, Harbin Institute of Technology, Weihai , 2 Wenhua West Road, Weihai 264209, P.R. China.
authors.forename: Hong
authors.initials: H
authors.lastname: You
authors.affiliation: Weihai Blood Center , 28 Qingdao North Road, Weihai 264200, P.R. China.
authors.forename: Mingjing
authors.initials: M
authors.lastname: Wang
mesh_terms: D001665:Binding Sites; D003993:Dibutyl Phthalate / Q000737:chemistry*; D006454:Hemoglobins / Q000737:chemistry*; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D010795:Phthalic Acids / Q000737:chemistry*; D010969:Plastics / Q000737:chemistry
chemical_list: D006454:Hemoglobins; D010795:Phthalic Acids; D010969:Plastics; C024629:dimethyl phthalate; D003993:Dibutyl Phthalate; C007379:diethyl phthalate
keywords: hemoglobin; molecular modeling; multi-spectroscopic techniques; phthalate acid esters; toxicity evaluation