期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 57, 期 44, 页码 14524-14528出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201805727
关键词
anticancer; DNA; N-heterocyclic carbenes; G-quadruplexes; gold
资金
- Cardiff University - German Excellence Initiative
- Technical University of Munich-Institute for Advanced Study - German Excellence Initiative
- European Union Seventh Framework Program [291763]
- European Union's Horizon 2020 research and innovation program under the Marie Sklodowska-Curie grant [663830]
- EPSRC Tier-2 capital grant [EP/P020259/1]
- NVIDIA Corporation
The binding modes and free-energy landscape of two Au-I/N-heterocyclic carbene complexes interacting with G-quadruplexes, namely a human telomeric (hTelo) and a promoter sequence (C-KIT1), are studied here for the first time by metadynamics. The theoretical results are validated by FRET DNA melting assays and provide an accurate estimate of the absolute gold complex/DNA binding free energy. This advanced in silico approach is valuable to achieve rational drug design of selective G4 binders.
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