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Among the four selected Au<jats:sup>III<\/jats:sup> cyclometalated compounds, the [Au(C<jats:sup>CO<\/jats:sup>N)Cl<jats:sub>2<\/jats:sub>] complex featuring the 2\u2010benzoylpyridine (C<jats:sup>CO<\/jats:sup>N) scaffold was identified as the most prone to reductive elimination and Cys arylation in buffered aqueous solution (pH\u20057.4) at 37\u2009\u00b0C by high\u2010resolution LC electrospray ionization mass spectrometry. DFT and quantum mechanics\/molecular mechanics (QM\/MM) studies permitted to propose a mechanism for the title reaction that is in line with the experimental results. Overall, the results provide new insights into the reactivity of cytotoxic organogold compounds with biologically important zinc finger domains and identify initial structure\u2013activity relationships to enable Au<jats:sup>III<\/jats:sup>\u2010catalyzed reductive elimination in aqueous media.<\/jats:p>","DOI":"10.1002\/chem.201901535","type":"journal-article","created":{"date-parts":[[2019,4,16]],"date-time":"2019-04-16T14:53:48Z","timestamp":1555426428000},"page":"7628-7634","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":70,"title":["Cyclometalated Au<sup>III<\/sup> Complexes for Cysteine Arylation in Zinc Finger Protein Domains: towards Controlled Reductive Elimination"],"prefix":"10.1002","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6411-1816","authenticated-orcid":false,"given":"Margot N.","family":"Wenzel","sequence":"first","affiliation":[{"name":"School of Chemistry Cardiff University  Main 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