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@ARTICLE{Mueller:1005262,
      author       = {Mueller, Nicolas Pierre Friedrich and Carloni, Paolo and
                      Alfonso-Prieto, Mercedes},
      title        = {{M}olecular determinants of acrylamide neurotoxicity
                      through covalent docking},
      journal      = {Frontiers in pharmacology},
      volume       = {14},
      issn         = {1663-9812},
      address      = {Lausanne},
      publisher    = {Frontiers Media},
      reportid     = {FZJ-2023-01389},
      pages        = {1125871},
      year         = {2023},
      abstract     = {Acrylamide (ACR) is formed during food processing by
                      Maillard reaction between sugars and proteins at high
                      temperatures. It is also used in many industries, from water
                      waste treatment to manufacture of paper, fabrics, dyes and
                      cosmetics. Unfortunately, cumulative exposure to acrylamide,
                      either from diet or at the workplace, may result in
                      neurotoxicity. Such adverse effects arise from covalent
                      adducts formed between acrylamide and cysteine residues of
                      several neuronal proteins via a Michael addition reaction.
                      The molecular determinants of acrylamide reactivity and its
                      impact on protein function are not completely understood.
                      Here we have compiled a list of acrylamide protein targets
                      reported so far in the literature in connection with
                      neurotoxicity and performed a systematic covalent docking
                      study. Our results indicate that acrylamide binding to
                      cysteine is favored in the presence of nearby positively
                      charged amino acids, such as lysines and arginines. For
                      proteins with more than one reactive Cys, docking scores
                      were able to discriminate between the primary ACR
                      modification site and secondary sites modified only at high
                      ACR concentrations. Therefore, docking scores emerge as a
                      potential filter to predict Cys reactivity against
                      acrylamide. Inspection of the ACR-protein complex structures
                      provides insights into the putative functional consequences
                      of ACR modification, especially for non-enzyme proteins.
                      Based on our study, covalent docking is a promising
                      computational tool to predict other potential protein
                      targets mediating acrylamide neurotoxicity.},
      cin          = {IAS-5 / INM-9},
      ddc          = {610},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {5241 - Molecular Information Processing in Cellular Systems
                      (POF4-524) / 5252 - Brain Dysfunction and Plasticity
                      (POF4-525)},
      pid          = {G:(DE-HGF)POF4-5241 / G:(DE-HGF)POF4-5252},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {36937867},
      UT           = {WOS:000952528800001},
      doi          = {10.3389/fphar.2023.1125871},
      url          = {https://juser.fz-juelich.de/record/1005262},
}