Computational simulation of palm kernel oil-based esters nano-emulsions aggregation as a potential parenteral drug delivery system
The self-assembled structure of palm kernel oil-based esters (PKOEs) nano-emulsions has shown a great potential used for parenteral drug delivery applications. Here, all-atom level molecular dynamics (MD) was applied to investigate the aggregation process of PKOEs nano-emulsion system. The system co...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2019
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| Online Access: | http://psasir.upm.edu.my/id/eprint/81001/ http://psasir.upm.edu.my/id/eprint/81001/1/PALM.pdf |
| _version_ | 1848859000144134144 |
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| author | Faujan, Nur Hana Karjiban, Roghayeh Abedi Basri, Mahiran Kashaban, Ilangkumanan Basri, Hamidon |
| author_facet | Faujan, Nur Hana Karjiban, Roghayeh Abedi Basri, Mahiran Kashaban, Ilangkumanan Basri, Hamidon |
| author_sort | Faujan, Nur Hana |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | The self-assembled structure of palm kernel oil-based esters (PKOEs) nano-emulsions has shown a great potential used for parenteral drug delivery applications. Here, all-atom level molecular dynamics (MD) was applied to investigate the aggregation process of PKOEs nano-emulsion system. The system consisted of palm kernel oil-based esters (PKOEs) and dipalmitoylphosphatidylcholine (DPPC) in water. The ratio of all constituents was taken from the homogenous region of a ternary phase diagram determined experimentally. The molecules started to aggregate very rapidly from random configurations. A doughnut-like toroidal assembled structure formed at 50 ns with PKOEs surrounded by DPPC molecules. The structural and dynamical properties of the self-assembled doughnut-like toroidal aggregate were analyzed using the principle moment of inertia, eccentricity and radius of gyration. The aggregation structures were compact with the average radius of gyration of 4.10 (±0.02) nm over the last 5 ns. Additionally, both hydrophobic and hydrophilic interactions were involved in aggregation process with a total solvent accessible surface area of 551.72 (±5.88) nm2. |
| first_indexed | 2025-11-15T12:22:23Z |
| format | Article |
| id | upm-81001 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T12:22:23Z |
| publishDate | 2019 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-810012020-10-14T19:07:18Z http://psasir.upm.edu.my/id/eprint/81001/ Computational simulation of palm kernel oil-based esters nano-emulsions aggregation as a potential parenteral drug delivery system Faujan, Nur Hana Karjiban, Roghayeh Abedi Basri, Mahiran Kashaban, Ilangkumanan Basri, Hamidon The self-assembled structure of palm kernel oil-based esters (PKOEs) nano-emulsions has shown a great potential used for parenteral drug delivery applications. Here, all-atom level molecular dynamics (MD) was applied to investigate the aggregation process of PKOEs nano-emulsion system. The system consisted of palm kernel oil-based esters (PKOEs) and dipalmitoylphosphatidylcholine (DPPC) in water. The ratio of all constituents was taken from the homogenous region of a ternary phase diagram determined experimentally. The molecules started to aggregate very rapidly from random configurations. A doughnut-like toroidal assembled structure formed at 50 ns with PKOEs surrounded by DPPC molecules. The structural and dynamical properties of the self-assembled doughnut-like toroidal aggregate were analyzed using the principle moment of inertia, eccentricity and radius of gyration. The aggregation structures were compact with the average radius of gyration of 4.10 (±0.02) nm over the last 5 ns. Additionally, both hydrophobic and hydrophilic interactions were involved in aggregation process with a total solvent accessible surface area of 551.72 (±5.88) nm2. Elsevier 2019-03 Article PeerReviewed text en http://psasir.upm.edu.my/id/eprint/81001/1/PALM.pdf Faujan, Nur Hana and Karjiban, Roghayeh Abedi and Basri, Mahiran and Kashaban, Ilangkumanan and Basri, Hamidon (2019) Computational simulation of palm kernel oil-based esters nano-emulsions aggregation as a potential parenteral drug delivery system. Arabian Journal of Chemistry, 12 (8). pp. 2372-2383. ISSN 1878-5352 https://www.sciencedirect.com/science/article/pii/S1878535215000726 10.1016/j.arabjc.2015.03.003 |
| spellingShingle | Faujan, Nur Hana Karjiban, Roghayeh Abedi Basri, Mahiran Kashaban, Ilangkumanan Basri, Hamidon Computational simulation of palm kernel oil-based esters nano-emulsions aggregation as a potential parenteral drug delivery system |
| title | Computational simulation of palm kernel oil-based esters nano-emulsions aggregation as a potential parenteral drug delivery system |
| title_full | Computational simulation of palm kernel oil-based esters nano-emulsions aggregation as a potential parenteral drug delivery system |
| title_fullStr | Computational simulation of palm kernel oil-based esters nano-emulsions aggregation as a potential parenteral drug delivery system |
| title_full_unstemmed | Computational simulation of palm kernel oil-based esters nano-emulsions aggregation as a potential parenteral drug delivery system |
| title_short | Computational simulation of palm kernel oil-based esters nano-emulsions aggregation as a potential parenteral drug delivery system |
| title_sort | computational simulation of palm kernel oil-based esters nano-emulsions aggregation as a potential parenteral drug delivery system |
| url | http://psasir.upm.edu.my/id/eprint/81001/ http://psasir.upm.edu.my/id/eprint/81001/ http://psasir.upm.edu.my/id/eprint/81001/ http://psasir.upm.edu.my/id/eprint/81001/1/PALM.pdf |