Application of molecular dynamic simulation on evaluating toxicity mechanisms of organophosphate esters to Photobacterium phosphoreum
writer：Yuying Dong* , Le Li, Sitong Liu, Yuting Chen, Jian Jiao, Ying Zhao, Xuejun Zou
keywords：Molecular Dynamics
source：期刊
specific source：Environmental Technology & Innovation 32 (2023) 103262
Issue time：2023年
Organophosphate esters (OPEs) that are widely used as additives in industrial products
have been monitored ubiquitously in environmental media. With the health hazards
and ecological risks caused by OPEs being attracted more and more attention, screening
toxicity mechanism was essential for risk assessment. In this study, Photobacterium
phophorium was employed to test the acute toxicity of OPEs. Integrating toxicity test and
molecular dynamics (MD) simulation, we calculated the binding affinity between OPEs
and n-octanol (C8H18O)/ phospholipid bilayer (DPPC) to further explore the mechanism
of toxicity. Good correlationship between the median effective concentration (EC50)
of OPEs and binding affinity was found. Binding affinity of selected OPEs with the
C8H18O/DPPC presented similar tendency. The mode of action (MOA) for OPEs to Pho
tobacterium phophorium was shown that tris (1, 3-dichloro-2-propyl) phosphate (TDCP)
belonged to reactive mechanism, triphenyl phosphate (TPhP) and tris (2-butoxyethyl)
phosphate (TBEP) belonged to narcosis mechanism. It was proposed a creative method
to quickly evaluate toxicity mechanisms of organophosphate esters by integrating the
toxicity test and MD simulation, which could be an alternative methodology to obtain
toxicity mechanism without using model organisms.