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Direct Determination of Metal Complexes' Interaction with DNA by Atomic Telemetry and Multiscale Molecular Dynamics
Polish Acad Sci, Inst Nucl Phys, PL-31342 Krakow, Poland.;PSI, CH-5232 Villigen, Switzerland..
Univ Vienna, Inst Theoret Chem, Fac Chem, Wahringer Str 17, A-1090 Vienna, Austria..
Polish Acad Sci, Inst Nucl Phys, PL-31342 Krakow, Poland.;Swiss Fed Inst Technol, Vladimir Prelog Weg 1-5-10, CH-8093 Zurich, Switzerland..
Polish Acad Sci, Inst Nucl Phys, PL-31342 Krakow, Poland..
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2017 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 8, no 4, 805-811 p.Article in journal (Refereed) Published
Abstract [en]

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}(2)py(2)] (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.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2017. Vol. 8, no 4, 805-811 p.
National Category
Physical Chemistry Medicinal Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-319563DOI: 10.1021/acs.jpclett.7b00070ISI: 000394484100016PubMedID: 28151686OAI: oai:DiVA.org:uu-319563DiVA: diva2:1087190
Funder
Australian Research Council, FT120100926
Available from: 2017-04-06 Created: 2017-04-06 Last updated: 2017-04-06Bibliographically approved

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Fernandes, Daniel L. A.Pavliuk, Mariia V.Sá, Jacinto
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