1 research outputs found
Direct Determination of Metal Complexesâ Interaction with DNA by Atomic Telemetry and Multiscale Molecular Dynamics
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 [PtÂ{NÂ(p-HC<sub>6</sub>F<sub>4</sub>)ÂCH<sub>2</sub>}<sub>2</sub>py<sub>2</sub>] (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