ArticleAAPS PharmSciTech2019
Aggregation Behavior of Medium Chain Fatty Acids Studied by Coarse-Grained Molecular Dynamics Simulation.
Article in AAPS PharmSciTech, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed, 49 citations in OpenAlex.
- Self-assembly of sodium caprate in simulated intestinal fluids and with a therapeutic peptide: A small-angle neutron scattering study.International journal of pharmaceutics: X · 2026Article
- Navigating the complexity of oral peptide delivery: challenges and strategies to enhance oral bioavailability.Frontiers in drug delivery · 2026Review
- Molecular Mechanisms Underlying Medium-Chain Free Fatty Acid-Regulated Activity of the Phospholipase PlaF fromJACS Au · 2024Article
- Effect of Functional Groups in Lipid Molecules on the Stability of Nanostructured Lipid Carriers: Experimental and Computational Investigations.ACS omega · 2024Article
- Optimizing Excipient Properties to Prevent Aggregation in Biopharmaceutical Formulations.Journal of chemical information and modeling · 2024Article
- Membrane-Disruptive Effects of Fatty Acid and Monoglyceride Mitigants onMolecules (Basel, Switzerland) · 2024Article
- Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison.Journal of computer-aided molecular design · 2023Article
- Revealing the Impacts of Chemical Complexity on Submicrometer Sea Spray Aerosol Morphology.ACS central science · 2023Article
- Gastrointestinal Permeation Enhancers for the Development of Oral Peptide Pharmaceuticals.Pharmaceuticals (Basel, Switzerland) · 2022Review
- COMolecules (Basel, Switzerland) · 2022Article
- In Silico-Based Experiments on Mechanistic Interactions between Several Intestinal Permeation Enhancers with a Lipid Bilayer Model.Molecular pharmaceutics · 2022Article
- Relationship between the Bulk and Surface Basicity of Aliphatic Amines: A Quantum Chemical Approach.ACS omega · 2020Article
- Influence of Bile Composition on Membrane Incorporation of Transient Permeability Enhancers.Molecular pharmaceutics · 2020Article
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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 22 × 22 × 44 nm
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.