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Aggregation Behavior of Medium Chain Fatty Acids Studied by Coarse-Grained Molecular Dynamics Simulation
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmacy. Uppsala Univ, Swedish Drug Delivery Forum, Uppsala Biomed Ctr, POB 580, SE-75123 Uppsala, Sweden.
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmacy. Uppsala Univ, Swedish Drug Delivery Forum, Uppsala Biomed Ctr, POB 580, SE-75123 Uppsala, Sweden.
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmacy. Uppsala Univ, Swedish Drug Delivery Forum, Uppsala Biomed Ctr, POB 580, SE-75123 Uppsala, Sweden.ORCID iD: 0000-0002-8917-2612
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmacy. Uppsala Univ, Swedish Drug Delivery Forum, Uppsala Biomed Ctr, POB 580, SE-75123 Uppsala, Sweden.
2019 (English)In: AAPS PharmSciTech, ISSN 1530-9932, E-ISSN 1530-9932, Vol. 20, article id 61Article in journal (Refereed) Published
Abstract [en]

Medium chain fatty acids (MCFA) are digestion products of lipid-rich food and lipid-based formulations, and they are used as transient permeability enhancers in formulation of poorly permeable compounds. These molecules may promote drug absorption by several different processes, including solubilization, increased membrane fluidity, and increased paracellular transport through opening of the tight junctions. Therefore, understanding the aggregation behavior of MCFAs is important. A number of studies have measured the critical micelle concentration (CMC) of MCFAs experimentally. However, CMC is highly dependent on system conditions like pH, temperature, and the ionic strength of the buffer used in different experimental techniques. In this study, we investigated the aggregation behavior of four different MCFAs using the coarse-grained molecular dynamics (CG-MD) simulations with the purpose to explore if CG-MD can be used to study MCFA interactions occurring in water. The ratio of deprotonated and non-charged MCFA molecules were manipulated to assess aggregation behavior under different pH conditions and within the box sizes of 22x22x44nm(3) and 44nm(3) for 1s. CMCs were calculated by performing CG-MD simulations with an increasing number of MCFAs. The resulting aggregate size distribution and number of free MCFA molecules were used to determine the CMC. The CMCs from simulations for C-8, C-10, and C-12 were 1.8-3.5-fold lower than the respective CMCs determined experimentally by the Wilhelmy method. However, the variation of MCFA aggregate sizes and morphologies at different pH conditions is consistent with previous experimental observation. Overall, this study suggests that CG-MD is suitable for studying colloidal systems including various MCFAs.

Place, publisher, year, edition, pages
SPRINGER , 2019. Vol. 20, article id 61
Keywords [en]
medium chain fatty acid, aggregation, critical micelle concentration, coarse-grained molecular dynamics, fatty acid aggregation behavior, experiment simulation comparison
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-375214DOI: 10.1208/s12249-018-1289-4ISI: 000455320100007PubMedID: 30627943OAI: oai:DiVA.org:uu-375214DiVA, id: diva2:1283672
Funder
VINNOVA, Dnr 2017-02690EU, European Research Council, 638965Swedish Research Council, 2014-3309Available from: 2019-01-29 Created: 2019-01-29 Last updated: 2019-01-29Bibliographically approved

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Hossain, Md ShakhawathBerg, StaffanBergström, ChristelLarsson, Per

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