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

磷酸盐 化学 细胞毒性 人血清白蛋白 白蛋白 有机化学 血清白蛋白 卤化 生物化学 体外
作者
Zihang Zhang,Lulu Dai,Kaiyu Yang,Jiaqing Luo,Yue Zhang,Ding Pei,Jianwen Tian,Xun Tuo,Baozhu Chi
出处
期刊:International Journal of Biological Macromolecules [Elsevier]
卷期号:270: 132383-132383 被引量:4
标识
DOI:10.1016/j.ijbiomac.2024.132383
摘要

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 OPEs, Tris(1,3-dichloro-2-propyl) phosphate (TDCP) and Tris(2,3-dibromopropyl) phosphate (TDBP), were selected as experimental subjects to investigate their interaction with human serum albumin (HSA). Despite having similar structures, the two ligands exhibited contrasting effects on enzyme activity of HSA, TDCP inhibiting enzyme activity and TDBP activating it. Furthermore, both TDCP and TDBP could bind to HSA at site I, interacted with Arg222 and other residues, and make the conformation of HSA unfolded. Thermodynamic parameters indicated the main driving forces between TDBP and HSA were hydrogen bonding and van der Waals forces, while TDCP was mainly hydrophobic force. Molecular simulations found that more hydrogen bonds of HSA-TDBP formed during the binding process, and the larger charge area of TDBP than TDCP could partially account for the differences observed in their binding abilities to HSA. Notably, the cytotoxicity of TDBP/TDCP was inversely proportional to their binding ability to HSA, implying a new method for determining the cytotoxicity of halogenated OPEs in vitro.
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