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

Autor: Liu S; College of Environment and Resource, Dalian Minzu University, Dalian 116600, PR China., Dong Y; College of Environment and Resource, Dalian Minzu University, Dalian 116600, PR China. Electronic address: dong_yuying@163.com., Chen Y; College of Environment and Resource, Dalian Minzu University, Dalian 116600, PR China., Yang Y; College of Environment and Resource, Dalian Minzu University, Dalian 116600, PR China., Ni H; College of Environment and Resource, Dalian Minzu University, Dalian 116600, PR China., Zou X; College of Environment and Resource, Dalian Minzu University, Dalian 116600, PR China.
Jazyk: angličtina
Zdroj: The Science of the total environment [Sci Total Environ] 2024 Dec 10; Vol. 955, pp. 177147. Date of Electronic Publication: 2024 Oct 21.
DOI: 10.1016/j.scitotenv.2024.177147
Abstrakt: 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 EC 50 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 (C 8 H 18 O) 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.
Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
(Copyright © 2024 Elsevier B.V. All rights reserved.)
Databáze: MEDLINE
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