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

Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac

1,* , 1,2
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Received: 13 June 2012 / Revised: 10 July 2012 / Accepted: 17 July 2012 / Published: 31 July 2012
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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.
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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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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