On the mechanism of Gold/NHC compounds binding to DNA G-quadruplexes: combined metadynamics and biophysical methods

Wragg, Darren, De Almeida, Andreia ORCID: https://orcid.org/0000-0002-6889-1503, Bonsignore, Riccardo ORCID: https://orcid.org/0000-0003-2699-4384, Kühn, Fritz E., Leoni, Stefano ORCID: https://orcid.org/0000-0003-4078-1000 and Casini, Angela ORCID: https://orcid.org/0000-0003-1599-9542 2018. On the mechanism of Gold/NHC compounds binding to DNA G-quadruplexes: combined metadynamics and biophysical methods. Angewandte Chemie International Edition 57 (44) , pp. 14524-14528. 10.1002/anie.201805727

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Abstract

The binding modes and free‐energy landscape of two AuI/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.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry Advanced Research Computing @ Cardiff (ARCCA)
Publisher:	Wiley
ISSN:	1433-7851
Date of First Compliant Deposit:	31 July 2018
Date of Acceptance:	4 July 2018
Last Modified:	28 Nov 2024 15:00
URI:	https://orca.cardiff.ac.uk/id/eprint/113771

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