Next Article in Journal
Comparative Studies on the Induction of Trichoderma harzianum Mutanase by α-(1→3)-Glucan-Rich Fruiting Bodies and Mycelia of Laetiporus sulphureus
Previous Article in Journal
Implication of Tumor Microenvironment in Chemoresistance: Tumor-Associated Stromal Cells Protect Tumor Cells from Cell Death
Article Menu

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2012, 13(8), 9572-9583; doi: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)
View Full-Text   |   Download PDF [368 KB, uploaded 19 June 2014]   |  

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 (CC BY 3.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

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.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top