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  • Application of molecular dynamic simulation on evaluating toxicity mechanisms of organophosphate esters to Photobacterium phosphoreum
  • 来源:赵英副教授个人网站 2024-08-10
  • 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.

  • [来源:中国聚合物网]
  • 了解更多请进入: 赵英副教授个人网站
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