Direct Determination of Metal Complexes' Interaction with DNA by Atomic Telemetry and Multiscale Molecular Dynamics

Joanna Czapla-Masztafiak, Juan J. Nogueira, Ewelina Lipiec, Wojciech M Kwiatek, Bayden R. Wood, Glen B. Deacon, Yves Kayser, Daniel Luis Abreu Fernandes, Mariia V. Pavliuk, Jakub Szlachetko, Leticia González, Jacinto Sá

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19 Citations (Scopus)


The lack of molecular mechanistic understanding of the interaction between metal complexes and biomolecules hampers their potential medical use. Herein we present a robust procedure combining resonant X-ray emission spectroscopy and multiscale molecular dynamics simulations, which allows for straightforward elucidation of the precise interaction mechanism at the atomic level. The report unveils an unforeseen hydrolysis process and DNA binding of [Pt{N(p-HC6F4)CH2}2py2] (Pt103), which showed potential cytotoxic activity in the past. Pt103 preferentially coordinates to adjacent adenine sites, instead of guanine sites as in cisplatin, because of its hydrogen bond ability. Comparison with previous research on cisplatin suggests that selective binding to guanine or adenine may be achieved by controlling the acidity of the compound.

Original languageEnglish
Pages (from-to)805-811
Number of pages7
JournalJournal of Physical Chemistry Letters
Issue number4
Publication statusPublished - 16 Feb 2017

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