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Self-assembly formation of palm-based esters nano-emulsion: a molecular dynamics study


Abdul Rahman, Mohd Basyaruddin and Huan, Qiu Yi and Tejo, Bimo Ario and Basri, Mahiran and Salleh, Abu Bakar and Raja Abdul Rahman, Raja Noor Zaliha (2009) Self-assembly formation of palm-based esters nano-emulsion: a molecular dynamics study. Chemical Physics Letters, 480 (4-6). pp. 220-224. ISSN 0009-2614


Palm-oil esters (POEs) are unsaturated and non-ionic esters that can be prepared by enzymatic synthesis from palm oil. Their nano-emulsion properties possess great potential to act as drug carrier for transdermal drug delivery system. A ratio of 75:5:20 (water/POEs/Span20) was chosen from homogenous region in the phase diagram of our previous experimental work to undergo molecular dynamics simulation. A 15 ns molecular dynamics simulation of nano-emulsion system (water/POEs/Span20) was carried out using OPLS-AA force field. The aggregations of the oil and surfactant molecules are observed throughout the simulation. After 8 ns of simulation, the molecules start to aggregate to form one spherical micelle where the POEs molecules are surrounded by the non-ionic surfactant (Span20) molecules with an average size of 4.2 ± 0.05 nm. The size of the micelle and the ability of palm-based nano-emulsion to self-assemble suggest that this nano-emulsion can potentially use in transdermal drug delivery system.

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Additional Metadata

Item Type: Article
Divisions: Faculty of Science
Institute of Bioscience
DOI Number: https://doi.org/10.1016/j.cplett.2009.08.073
Publisher: Elsevier
Keywords: Palm-oil esters; Nano-emulsion properties; Transdermal drug; Micelles
Depositing User: Najwani Amir Sariffudin
Date Deposited: 22 Jan 2013 09:57
Last Modified: 02 Sep 2016 04:35
Altmetrics: http://www.altmetric.com/details.php?domain=psasir.upm.edu.my&doi=10.1016/j.cplett.2009.08.073
URI: http://psasir.upm.edu.my/id/eprint/16656
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