Molecular insight on the binding of halogenated organic phosphate esters to human serum albumin and its effect on cytotoxicity of halogenated organic phosphate esters

• Published in: International journal of biological macromolecules Vol. 270; no. Pt 2; p. 132383
• Main Authors: Zhang, Zihang, Dai, Lulu, Yang, Kaiyu, Luo, Jiaqing, Zhang, Yue, Ding, Pei, Tian, Jianwen, Tuo, Xun, Chi, Baozhu
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 01.06.2024
• Subjects: Binding Sites; Computer simulation; Cytotoxicity; ecosystems; enzyme activity; Esterase activity; Esters - chemistry; estrogens; Halogenated OPEs; Halogenation; human health; Human serum albumin; Humans; hydrogen; Hydrogen Bonding; hydrophobicity; ligands; Molecular Docking Simulation; Molecular Dynamics Simulation; Organophosphates - chemistry; Organophosphates - metabolism; phosphates; Protein Binding; Serum Albumin, Human - chemistry; Serum Albumin, Human - metabolism; Thermodynamics; van der Waals forces; Human serum albumin; Cytotoxicity; Esterase activity; Computer simulation; Halogenated OPEs

Halogenated Organic Phosphate Esters (OPEs) are commonly found in plasticizers and flame retardants. However, they are one kind of persistent contaminants that can pose a significant threat to human health and ecosystem as new environmental estrogen. In this study, two representative halogenated OPE...