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Issue 9, 2017
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The molecular mechanism of the ligand exchange reaction of an antibody against a glutathione-coated gold cluster

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Abstract

The labeling of proteins with heavy atom clusters is of paramount importance in biomedical research, but its detailed molecular mechanism remains unknown. Here we uncover it for the particular case of the anti-influenza N9 neuraminidase NC10 antibody against a glutathione-coated gold cluster by means of ab initio QM/MM calculations. We show that the labeling reaction follows an associative double SN2-like reaction mechanism, involving a proton transfer, with low activation barriers only if one of the two distinct peptide/peptidic ligands (the one that occupies the side position) is substituted. Positively charged residues in the vicinity of the incoming thiol result in strong interactions between the antibody and the AuMPC, favoring the ligand exchange reaction for suitable protein mutants. These results pave the way for future investigations aimed at engineering biomolecules to increase their reactivity towards a desired gold atom cluster.

Graphical abstract: The molecular mechanism of the ligand exchange reaction of an antibody against a glutathione-coated gold cluster

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Publication details

The article was received on 30 Oct 2016, accepted on 01 Feb 2017 and first published on 07 Feb 2017


Article type: Paper
DOI: 10.1039/C6NR08498B
Nanoscale, 2017,9, 3121-3127
  • Open access: Creative Commons BY license
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    The molecular mechanism of the ligand exchange reaction of an antibody against a glutathione-coated gold cluster

    V. Rojas-Cervellera, L. Raich, J. Akola and C. Rovira, Nanoscale, 2017, 9, 3121
    DOI: 10.1039/C6NR08498B

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