Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac

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 d...

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Detalles Bibliográficos
Autores principales: Karjiban, Roghayeh Abedi, Basri, Mahiran, Rahman, Mohd Basyaruddin Abdul, Salleh, Abu Bakar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2012
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3431814/
https://www.ncbi.nlm.nih.gov/pubmed/22949816
http://dx.doi.org/10.3390/ijms13089572
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author Karjiban, Roghayeh Abedi
Basri, Mahiran
Rahman, Mohd Basyaruddin Abdul
Salleh, Abu Bakar
author_facet Karjiban, Roghayeh Abedi
Basri, Mahiran
Rahman, Mohd Basyaruddin Abdul
Salleh, Abu Bakar
author_sort Karjiban, Roghayeh Abedi
collection PubMed
description 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.
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spelling pubmed-34318142012-09-04 Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac Karjiban, Roghayeh Abedi Basri, Mahiran Rahman, Mohd Basyaruddin Abdul Salleh, Abu Bakar Int J Mol Sci Article 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. Molecular Diversity Preservation International (MDPI) 2012-07-31 /pmc/articles/PMC3431814/ /pubmed/22949816 http://dx.doi.org/10.3390/ijms13089572 Text en © 2012 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland. http://creativecommons.org/licenses/by/3.0 This article is an open-access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Karjiban, Roghayeh Abedi
Basri, Mahiran
Rahman, Mohd Basyaruddin Abdul
Salleh, Abu Bakar
Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac
title Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac
title_full Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac
title_fullStr Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac
title_full_unstemmed Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac
title_short Molecular Dynamics Simulation of Palmitate Ester Self-Assembly with Diclofenac
title_sort molecular dynamics simulation of palmitate ester self-assembly with diclofenac
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3431814/
https://www.ncbi.nlm.nih.gov/pubmed/22949816
http://dx.doi.org/10.3390/ijms13089572
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