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001005262 1001_ $$0P:(DE-HGF)0$$aMueller, Nicolas Pierre Friedrich$$b0
001005262 245__ $$aMolecular determinants of acrylamide neurotoxicity through covalent docking
001005262 260__ $$aLausanne$$bFrontiers Media$$c2023
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001005262 520__ $$aAcrylamide (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.
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001005262 7001_ $$0P:(DE-Juel1)145614$$aCarloni, Paolo$$b1
001005262 7001_ $$0P:(DE-Juel1)169976$$aAlfonso-Prieto, Mercedes$$b2$$eCorresponding author
001005262 773__ $$0PERI:(DE-600)2587355-6$$a10.3389/fphar.2023.1125871$$gVol. 14, p. 1125871$$p1125871$$tFrontiers in pharmacology$$v14$$x1663-9812$$y2023
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