Zhang, Hong, Ouyang, Defang, Murthy, Vinuthaa, Wong, Yunyi, Xu, Zhiping and Smith, Sean (2012). Hydrotalcite intercalated siRNA:computational characterization of the interlayer environment. Pharmaceutics, 4 (2), pp. 296-313.
Abstract
Using molecular dynamics (MD) simulations, we explore the structural and dynamical properties of siRNA within the intercalated environment of a Mg:Al 2:1 Layered Double Hydroxide (LDH) nanoparticle. An ab initio force field (Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies: COMPASS) is used for the MD simulations of the hybrid organic-inorganic systems. The structure, arrangement, mobility, close contacts and hydrogen bonds associated with the intercalated RNA are examined and contrasted with those of the isolated RNA. Computed powder X-ray diffraction patterns are also compared with related LDH-DNA experiments. As a method of probing whether the intercalated environment approximates the crystalline or rather the aqueous state, we explore the stability of the principle parameters (e.g., the major groove width) that differentiate both A- and A'- crystalline forms of siRNA and contrast this with recent findings for the same siRNA simulated in water. We find the crystalline forms remain structurally distinct when intercalated, whereas this is not the case in water. Implications for the stability of hybrid LDH-RNA systems are discussed.
Publication DOI: | https://doi.org/10.3390/pharmaceutics4020296 |
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Divisions: | College of Health & Life Sciences > Aston Pharmacy School College of Health & Life Sciences College of Health & Life Sciences > Chronic and Communicable Conditions |
Additional Information: | Creative Commons Attribution License |
Uncontrolled Keywords: | layered double hydroxide,molecular dynamics simulations,siRNA delivery,gene therapy,Pharmaceutical Science |
Publication ISSN: | 1999-4923 |
Last Modified: | 09 Oct 2024 07:11 |
Date Deposited: | 03 Jul 2012 11:44 |
Full Text Link: |
http://www.mdpi ... 99-4923/4/2/296 |
Related URLs: |
http://www.scop ... tnerID=8YFLogxK
(Scopus URL) |
PURE Output Type: | Article |
Published Date: | 2012-06-07 |
Authors: |
Zhang, Hong
Ouyang, Defang Murthy, Vinuthaa Wong, Yunyi Xu, Zhiping Smith, Sean |