Literature DB >> 29972613

On the Mechanism of Gold/NHC Compounds Binding to DNA G-Quadruplexes: Combined Metadynamics and Biophysical Methods.

Darren Wragg1, Andreia de Almeida1, Riccardo Bonsignore1, Fritz E Kühn2, Stefano Leoni1, Angela Casini1,3.   

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.
© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Entities:  

Keywords:  DNA; G-quadruplexes; N-heterocyclic carbenes; anticancer; gold

Mesh：

Substances：

Year:  2018        PMID： 29972613     DOI： 10.1002/anie.201805727

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN： 1433-7851            Impact factor:   15.336


  7 in total

1.  On the Different Mode of Action of Au(I)/Ag(I)-NHC Bis-Anthracenyl Complexes Towards Selected Target Biomolecules.

Authors:  Francesca Binacchi; Federica Guarra; Damiano Cirri; Tiziano Marzo; Alessandro Pratesi; Luigi Messori; Chiara Gabbiani; Tarita Biver
Journal:  Molecules       Date:  2020-11-20       Impact factor: 4.411

2.  Identifying and validating the presence of Guanine-Quadruplexes (G4) within the blood fluke parasite Schistosoma mansoni.

Authors:  Holly M Craven; Riccardo Bonsignore; Vasilis Lenis; Nicolo Santi; Daniel Berrar; Martin Swain; Helen Whiteland; Angela Casini; Karl F Hoffmann
Journal:  PLoS Negl Trop Dis       Date:  2021-02-18

3.  An Organometallic Gold(I) Bis-N-Heterocyclic Carbene Complex with Multimodal Activity in Ovarian Cancer Cells.

Authors:  Samuel M Meier-Menches; Benjamin Neuditschko; Katja Zappe; Martin Schaier; Marlene C Gerner; Klaus G Schmetterer; Giorgia Del Favero; Riccardo Bonsignore; Margit Cichna-Markl; Gunda Koellensperger; Angela Casini; Christopher Gerner
Journal:  Chemistry       Date:  2020-11-03       Impact factor: 5.236

Review 4.  Current Developments of N-Heterocyclic Carbene Au(I)/Au(III) Complexes toward Cancer Treatment.

Authors:  Alexia Tialiou; Jiamin Chin; Bernhard K Keppler; Michael R Reithofer
Journal:  Biomedicines       Date:  2022-06-15

5.  Enhanced sampling molecular dynamics simulations correctly predict the diverse activities of a series of stiff-stilbene G-quadruplex DNA ligands.

Authors:  Michael P O'Hagan; Susanta Haldar; Juan C Morales; Adrian J Mulholland; M Carmen Galan
Journal:  Chem Sci       Date:  2020-11-26       Impact factor: 9.825

6.  Comparing the Antileishmanial Activity of Gold(I) and Gold(III) Compounds in L. amazonensis and L. braziliensis in Vitro.

Authors:  Karen Minori; Letícia B Rosa; Riccardo Bonsignore; Angela Casini; Danilo C Miguel
Journal:  ChemMedChem       Date:  2020-09-28       Impact factor: 3.466

Review 7.  Computational Studies of Au(I) and Au(III) Anticancer MetalLodrugs: A Survey.

Authors:  Iogann Tolbatov; Alessandro Marrone; Cecilia Coletti; Nazzareno Re
Journal:  Molecules       Date:  2021-12-15       Impact factor: 4.411
  7 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.