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NMR Structure of a Triangulenium based Long-lived Fluorescence Probe Bound to G-quadruplex

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Title: NMR Structure of a Triangulenium based Long-lived Fluorescence Probe Bound to G-quadruplex
Authors: Kotar, A
Wang, B
Shivalingam, A
Gonzalez-Garcia, J
Vilar Compte, R
Plavec, J
Item Type: Journal Article
Abstract: An NMR structural study of the interaction between a small-molecule optical probe (DAOTA-M2) and a G-quadruplex from the promoter region of c-myc oncogene demonstrates their interaction at 1:2 binding stoichiometry. NMR restrained structural calculations show that binding of DAOTA-M2 occurs mainly through the π-π stacking between the polyaromatic core of the ligand and guanine residues of the outer G-quartets. Interestingly, the binding affinities of DAOTA-M2 to the outer G-quartets of the unimolecular parallel G-quadruplex under study differ by a factor of two. Unrestrained MD calculations indicate that DAOTA-M2 displays significant dynamic behavior when stacked on a G-quartet plane. These studies provide molecular guidelines for design of triangulenium derivatives that can be used as optical probes of G-quadruplexes.
Issue Date: 31-Aug-2016
Date of Acceptance: 2-Aug-2016
URI: http://hdl.handle.net/10044/1/39096
DOI: https://dx.doi.org/10.1002/anie.201606877
ISSN: 1433-7851
Publisher: Wiley
Start Page: 12508
End Page: 12511
Journal / Book Title: Angewandte Chemie - International Edition
Volume: 55
Issue: 40
Copyright Statement: This is the peer reviewed version of the following article: A. Kotar, B. Wang, A. Shivalingam, J. Gonzalez-Garcia, R. Vilar, J. Plavec, Angew. Chem. Int. Ed. 2016, 55, 12508, which has been published in final form at https://dx.doi.org/10.1002/anie.201606877.  This article may be used for non-commercial purposes in accordance With Wiley Terms and Conditions for self-archiving.
Sponsor/Funder: Engineering & Physical Science Research Council (EPSRC)
The Royal Society
Funder's Grant Number: EP/H005285/1
NF140726
Keywords: G-quadruplexes
NMR spectroscopy
molecular dynamics
optical probes
structure elucidation
Organic Chemistry
03 Chemical Sciences
Publication Status: Published
Appears in Collections:Chemistry
Biological and Biophysical Chemistry
Faculty of Natural Sciences



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