A green approach coupled with molecular dynamics simulations and toxicity assays to infer the mode of action for organophosphate esters

被引：0

作者：

Liu, Sitong ^{[1
]}

Dong, Yuying ^{[1
]}

Chen, Yuting ^{[1
]}

Yang, Yongqiang ^{[1
]}

Ni, Huanbo ^{[1
]}

Zou, Xuejun ^{[1
]}

机构：

[1] College of Environment and Resource, Dalian Minzu University, Dalian

来源：

Science of the Total Environment | 2024年 / 955卷

基金：

中国国家自然科学基金;

关键词：

Green approach; Mode of action (MOA); Molecular dynamics simulation; Organophosphate esters (OPEs); Photobacterium phosphoreum;

D O I：

10.1016/j.scitotenv.2024.177147

中图分类号：

学科分类号：

摘要：

Organophosphate esters (OPEs) have attracted extensive attention due to their toxic effects on human health and biological systems as plasticizers and flame retardants. This study focused on exploring a green approach to get toxicity mechanisms that used less solvents or organisms. The toxicity values of selected organophosphate esters including tri (2-chloroethyl) phosphate (TCEP), tri (1, 3-dichloro-2-propyl) phosphate (TDCP), tripropyl phosphate (TPrP), tri-n-butyl phosphate (TnBP), and tritolyl Phosphate (TCrP) to Photobacterium phosphoreum were determined. Their EC50 range was between 7.27 × 10−8–5.12 × 10−6 mol/L. Based on molecular dynamics simulation the data of binding affinity between OPEs and n-octanol / phospholipid bilayer were calculated respectively. Coupling with binding affinity energies and toxicity values, the mode of action (MOA) of OPEs including types of reactive or anesthetic mechanism could be fast deduced. The proposed hypothesis of n-octanol (C8H18O) as a virtual biofilm to replace phospholipid bilayer was verified. The alternative green approach could simplify toxicity assay and realize fast predicting MOA for different chemicals and model organisms. © 2024 Elsevier B.V.

引用

共 48 条

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