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The role of thermodynamics and kinetics in ligand binding to G-quadruplex DNA

Date

Authors

Corry, Ben

Smith, Nicole

Publisher

Royal Society of Chemistry

Abstract

Molecular dynamics simulations were used to investigate the binding of four different 2,4,6-triarylpyridines to G-quadruplex DNA. Both the binding free energies, and the kinetics of binding are required to explain the measured degree of ligand induced stabilisation of the compounds, with bulky substituents having the potential to prevent the ligand from reaching the lowest energy binding site.

Keywords

Keywords: acridine; adenine nucleotide; guanine quadruplex; thiophene; article; binding kinetics; binding site; chemical interaction; DNA structure; fluorescence resonance energy transfer; ligand binding; molecular dynamics; molecular model; simulation; structure a

URI

http://hdl.handle.net/1885/65679

Collections

ANU Research Publications

Source

Chemical Communications

Type

Journal article

DOI

10.1039/c2cc32240d

Restricted until

2037-12-31

Downloads

File

Description

01_Corry_The_role_of_thermodynamics_and_2012.pdf (1.46 MB)