ArticleLangmuir : the ACS journal of surfaces and colloids2016
Partitioning into Colloidal Structures of Fasted State Intestinal Fluid Studied by Molecular Dynamics Simulations.
Article in Langmuir : the ACS journal of surfaces and colloids, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
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Who cites it
9 citing papers in PubMed, 21 citations in OpenAlex.
- Continuous processing of sustainable mixed-matrix carbon hollow fiber precursors for ethylene/ethane separation membranes.Nature communications · 2026Article
- Intrinsic lipolysis rate for systematic design of lipid-based formulations.Drug delivery and translational research · 2023Article
- Molecular Dynamics Simulation Prediction of the Partitioning Constants (Environmental science & technology · 2023Article
- Role of Permeability on the Biopredictive Dissolution of Amorphous Solid Dispersions.AAPS PharmSciTech · 2021Review
- Molecular Dynamics Simulations and Experimental Results Provide Insight into Clinical Performance Differences between Sandimmune® and Neoral® Lipid-Based Formulations.Pharmaceutical research · 2021Article
- Molecular Dynamics Simulations on Interindividual Variability of Intestinal Fluids: Impact on Drug Solubilization.Molecular pharmaceutics · 2020Article
- Molecular simulation as a computational pharmaceutics tool to predict drug solubility, solubilization processes and partitioning.European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V · 2019Review
- Computational prediction of drug solubility in water-based systems: Qualitative and quantitative approaches used in the current drug discovery and development setting.International journal of pharmaceutics · 2018Review
- Characterization of Solubilizing Nanoaggregates Present in Different Versions of Simulated Intestinal Fluid.The journal of physical chemistry. B · 2017Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We performed molecular dynamics (MD) simulations to obtain insights into the structure and molecular interactions of colloidal structures present in fasted state intestinal fluid. Drug partitioning and interaction were studied with a mixed system of the bile salt taurocholate (TCH) and 1,2-dilinoleoyl-sn-glycero-3-phosphocholine (DLiPC). Spontaneous aggregation of TCH and DLiPC from unconstrained MD simulations at the united-atom level using the Berger/Gromos54A7 force fields demonstrated that intermolecular hydrogen bonding between TCH molecules was an important factor in determining the overall TCH and DLiPC configuration. In bilayered systems, these intermolecular hydrogen bonds resulted in embedded transmembrane TCH clusters. Free energy simulations using the umbrella sampling technique revealed that the stability of these transmembrane TCH clusters was superior when they consisted of 3 or 4 TCH per bilayer leaflet. All-atom simulations using the Slipids/GAFF force fields showed that the TCH embedded in the bilayer decreased the energy barrier to penetrate the bilayer (ΔG
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Registered trials
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