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Int. J. Mol. Sci. 2012, 13(8), 9572-9583; https://doi.org/10.3390/ijms13089572

Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac

1
Department of Chemistry, Faculty of Science, UPM Serdang, Universiti Putra Malaysia, Selangor 43400, Malaysia
2
Laboratory of Molecular Biomedicine, Institute of Bioscience, UPM Serdang, Universiti Putra Malaysia, Selangor 43400, Malaysia
3
Structural Biology Research Center, Malaysia Genome Institute, UKM Bangi, Selangor 43600, Malaysia
*
Author to whom correspondence should be addressed.
Received: 13 June 2012 / Revised: 10 July 2012 / Accepted: 17 July 2012 / Published: 31 July 2012
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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Abstract

Palm oil-based esters (POEs) are unsaturated and non-ionic esters with a great potential to act as chemical penetration enhancers and drug carriers for transdermal drug nano-delivery. A ratio of palmitate ester and nonionic Tween80 with and without diclofenac acid was chosen from an experimentally determined phase diagram. Molecular dynamics simulations were performed for selected compositions over a period of 15 ns. Both micelles showed a prolate-like shape, while adding the drug produced a more compact micellar structure. Our results proposed that the drug could behave as a co-surfactant in our simulated model. View Full-Text
Keywords: palmitate ester; Tween80; diclofenac acid; self-assembly; molecular dynamics simulation palmitate ester; Tween80; diclofenac acid; self-assembly; molecular dynamics simulation
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Abedi Karjiban, R.; Basri, M.; Abdul Rahman, M.B.; Salleh, A.B. Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac. Int. J. Mol. Sci. 2012, 13, 9572-9583.

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