期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 55, 期 40, 页码 12508-12511出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201606877
关键词
G-quadruplexes; molecular dynamics; NMR spectroscopy; optical probes; structure elucidation
资金
- Slovenian Research Agency (ARRS) [P1-242, J1-6733]
- UK's Engineering and Physical Sciences Research Council [EP/H005285/1]
- Newton Fellowship
- EPSRC [EP/H005285/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/H005285/1] Funding Source: researchfish
An NMR structural study of the interaction between a small-molecule optical probe (DAOTA-M2) and a G-quadruplex from the promoter region of the c-myc oncogene revealed that they interact at 1:2 binding stoichiometry. NMR-restrained structural calculations show that binding of DAOTA-M2 occurs mainly through pi-pi stacking between the polyaromatic core of the ligand and guanine residues of the outer G-quartets. Interestingly, the binding affinities of DAOTA-M2 differ by a factor of two for the outer G-quartets of the unimolecular parallel G-quadruplex under study. Unrestrained MD calculations indicate that DAOTA-M2 displays significant dynamic behavior when stacked on a G-quartet plane. These studies provide molecular guidelines for the design of triangulenium derivatives that can be used as optical probes for G-quadruplexes.
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