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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| Format: | Article |
| Language: | English |
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MDPI
2012
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| Online Access: | http://psasir.upm.edu.my/id/eprint/77975/ http://psasir.upm.edu.my/id/eprint/77975/1/77975.pdf |
| _version_ | 1848858378211688448 |
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| author | Karjiban, Roghayeh Abedi Basri, Mahiran Abdul Rahman, Mohd Basyaruddin Salleh, Abu Bakar |
| author_facet | Karjiban, Roghayeh Abedi Basri, Mahiran Abdul Rahman, Mohd Basyaruddin Salleh, Abu Bakar |
| author_sort | Karjiban, Roghayeh Abedi |
| building | UPM Institutional Repository |
| collection | Online Access |
| 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. |
| first_indexed | 2025-11-15T12:12:29Z |
| format | Article |
| id | upm-77975 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T12:12:29Z |
| publishDate | 2012 |
| publisher | MDPI |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-779752020-06-01T03:00:48Z http://psasir.upm.edu.my/id/eprint/77975/ Molecular dynamics simulation of palmitate ester self-assembly with diclofenac Karjiban, Roghayeh Abedi Basri, Mahiran Abdul Rahman, Mohd Basyaruddin Salleh, Abu Bakar 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. MDPI 2012 Article PeerReviewed text en http://psasir.upm.edu.my/id/eprint/77975/1/77975.pdf 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 https://www.mdpi.com/1422-0067/13/8/9572 10.3390/ijms13089572 |
| spellingShingle | Karjiban, Roghayeh Abedi Basri, Mahiran Abdul Rahman, Mohd Basyaruddin 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 |
| url | http://psasir.upm.edu.my/id/eprint/77975/ http://psasir.upm.edu.my/id/eprint/77975/ http://psasir.upm.edu.my/id/eprint/77975/ http://psasir.upm.edu.my/id/eprint/77975/1/77975.pdf |