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

Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac

Roghayeh Abedi Karjiban 1,* email, Mahiran Basri 1,2 email, Mohd Basyaruddin Abdul Rahman 1,3 email and Abu Bakar Salleh 2 email
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; in revised form: 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.
Keywords: palmitate ester; Tween80; diclofenac acid; self-assembly; molecular dynamics simulation

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MDPI and ACS Style

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.

AMA Style

Abedi Karjiban R, Basri M, Abdul Rahman MB, Salleh AB. Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac. International Journal of Molecular Sciences. 2012; 13(8):9572-9583.

Chicago/Turabian Style

Abedi Karjiban, Roghayeh; Basri, Mahiran; Abdul Rahman, Mohd Basyaruddin; Salleh, Abu Bakar. 2012. "Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac." Int. J. Mol. Sci. 13, no. 8: 9572-9583.

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