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An insight into structure and stability of DNA in ionic liquids from molecular dynamics simulation and experimental studies


Citation

Jumbri, K. and Abdul Rahman, Mohd Basyaruddin and Abd. Malek, Emilia and Ahmad, Haslina and Micaelo, Nuno M. (2014) An insight into structure and stability of DNA in ionic liquids from molecular dynamics simulation and experimental studies. Physical Chemistry Chemical Physics, 16 (27). pp. 14036-14046. ISSN 1463-9076; ESSN: 1463-9084

Abstract

Molecular dynamics simulation and biophysical analysis were employed to reveal the characteristics and the influence of ionic liquids (ILs) on the structural properties of DNA. Both computational and experimental evidence indicate that DNA retains its native B-conformation in ILs. Simulation data show that the hydration shells around the DNA phosphate group were the main criteria for DNA stabilization in this ionic media. Stronger hydration shells reduce the binding ability of ILs' cations to the DNA phosphate group, thus destabilizing the DNA. The simulation results also indicated that the DNA structure maintains its duplex conformation when solvated by ILs at different temperatures up to 373.15 K. The result further suggests that the thermal stability of DNA at high temperatures is related to the solvent thermodynamics, especially entropy and enthalpy of water. All the molecular simulation results were consistent with the experimental findings. The understanding of the properties of IL–DNA could be used as a basis for future development of specific ILs for nucleic acid technology.


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Additional Metadata

Item Type: Article
Divisions: Faculty of Biotechnology and Biomolecular Sciences
Faculty of Science
DOI Number: https://doi.org/10.1039/C4CP01159G
Publisher: Royal Society of Chemistry
Keywords: Ionic liquids (ILs); DNA
Depositing User: Nabilah Mustapa
Date Deposited: 21 Jun 2015 04:34
Last Modified: 05 Oct 2015 01:15
Altmetrics: http://www.altmetric.com/details.php?domain=psasir.upm.edu.my&doi=10.1039/C4CP01159G
URI: http://psasir.upm.edu.my/id/eprint/36417
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