Interaction of palm kernel oil esters with ibuprofen in nanoemulsion drug by molecular dynamics simulation
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1
Department of Chemistry, Faculty of Science, Putra Malaysia University, Malaysia
Background
Palm kernel oil esters have been used to encapsulate lipophilic ingredient in various products such as foods, cosmetics, pharmaceutical, cosmeceuticals and etc. These esters have better physicochemical properties than palm kernel oil, which display non-toxic, non-irritation, low viscosity and less greasy to the skin. Palm kernel oil esters have been applied in the oil phase of nanoemulsion due to its good solubilizing capacity and excellent skin permeation. The hydrophobicity of these molecules could control the self-assembly process and the stability of palm kernel oil esters-based nanoemulsion containing ibuprofen. Relatively, there is limited understanding on the influence of palm kernel oil esters and its interaction with ibuprofen.
Methods
Here, we focused on the interactions between palm kernel oil esters and ibuprofen in colloidal delivery systems. The palm kernel oil esters-based nanoemulsion system was simulated with 27 molecules of ibuprofen in SPC water for 50 ns. Molecular dynamics simulation was utilized at all-atomic level using GROMACS version 4.5.5. The interatomic interaction between these esters and ibuprofen were analyzed by the radial distribution function, bond interaction and interatomic distance.
Results
Oleyl stearate with C18 structure produced strong interaction with ibuprofen due its longest chain in palm kernel oil esters. This allows a higher possibility to interact with ibuprofen molecules.
Conclusion
Simulation results provide better understanding on the interaction mechanism between palm kernel oil esters with ibuprofen molecules in nanoemulsion model for drug delivery application.
Acknowledgements
The authors gratefully acknowledge financial support from University Putra Malaysia Research Grant GP-IPM 9628900
Keywords:
Drug delivery,
Nanoemulsion,
Molecular Dynamics Simulation,
Ibuprofen,
Palm kernel oil esters
Conference:
International Conference on Drug Discovery and Translational Medicine 2018 (ICDDTM '18)
“Seizing Opportunities and Addressing Challenges of Precision Medicine”, Putrajaya, Malaysia, 3 Dec - 5 Feb, 2019.
Presentation Type:
Poster Presentation
Topic:
Inflammatory diseases
Citation:
Faujan
N,
Abdul Rahman
M,
Basri
M and
Karjiban
R
(2019). Interaction of palm kernel oil esters with ibuprofen in nanoemulsion drug by molecular dynamics simulation.
Front. Pharmacol.
Conference Abstract:
International Conference on Drug Discovery and Translational Medicine 2018 (ICDDTM '18)
“Seizing Opportunities and Addressing Challenges of Precision Medicine”.
doi: 10.3389/conf.fphar.2019.63.00037
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Received:
22 Oct 2018;
Published Online:
17 Jan 2019.
*
Correspondence:
Dr. Nur Hana Faujan, Department of Chemistry, Faculty of Science, Putra Malaysia University, Serdang, Malaysia, nurhana@upm.edu.my