Enhanced sampling molecular dynamics simulations correctly predict the diverse activities of a series of stiff-stilbene G-quadruplex DNA ligands-Reference-Cited by-同舟云学术

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

Published:2021 Issue:4 Volume:12 Page:1415-1426
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

O'Hagan Michael P.¹²³⁴^ORCID,Haldar Susanta¹²³⁴⁵^ORCID,Morales Juan C.⁶⁷⁸⁹^ORCID,Mulholland Adrian J.¹²³⁴⁵^ORCID,Galan M. Carmen¹²³⁴^ORCID

Affiliation:

1. School of Chemistry

2. University of Bristol

3. Bristol

4. UK

5. Centre for Computational Chemistry

6. Instituto de Parasitología y Biomedicina “López Neyra” Consejo Superior de Investigaciones Científicas (CSIC)

7. PTS Granada

8. Granada

9. Spain

Abstract

Enhanced sampling molecular dynamics simulations and solution-phase experiments come together to demonstrate the diverse effects of G4-interactive small molecules.

Funder

Engineering and Physical Sciences Research Council

H2020 European Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/SC/D0SC05223J

Reference39 articles.

1. G-Quartets 40 Years Later: From 5′-GMP to Molecular Biology and Supramolecular Chemistry

2. Quadruplex DNA: sequence, topology and structure

3. Quadruplex Nucleic Acids as Novel Therapeutic Targets

4. Structure of the Human Telomere in K+ Solution: An Intramolecular (3 + 1) G-Quadruplex Scaffold

5. Solution structure of the human telomeric repeat d[AG3(T2AG3)3] G-tetraplex

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