UPM Institutional Repository

Molecular dynamics simulation of palmitate ester self-assembly with diclofenac


Karjiban, Roghayeh Abedi and Basri, Mahiran and Abdul Rahman, Mohd Basyaruddin and Salleh, Abu Bakar (2012) Molecular dynamics simulation of palmitate ester self-assembly with diclofenac. International Journal of Molecular Sciences, 13 (8). pp. 9572-9583. ISSN 1661-6596; ESSN: 1422-0067


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.

Download File

[img] Text
Restricted to Repository staff only

Download (372kB)
Official URL or Download Paper: https://www.mdpi.com/1422-0067/13/8/9572

Additional Metadata

Item Type: Article
Divisions: Faculty of Science
Institute of Bioscience
DOI Number: https://doi.org/10.3390/ijms13089572
Publisher: MDPI
Keywords: Palmitate ester; Tween80; Diclofenac acid; Self-assembly; Molecular dynamics simulation
Depositing User: Nabilah Mustapa
Date Deposited: 01 Jun 2020 03:00
Last Modified: 01 Jun 2020 03:00
Altmetrics: http://www.altmetric.com/details.php?domain=psasir.upm.edu.my&doi=10.3390/ijms13089572
URI: http://psasir.upm.edu.my/id/eprint/77975
Statistic Details: View Download Statistic

Actions (login required)

View Item View Item