ArticlePharmaceutical research2013
Glyceride lipid formulations: molecular dynamics modeling of phase behavior during dispersion and molecular interactions between drugs and excipients.
Article in Pharmaceutical research, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 36 citations in OpenAlex.
- Investigating the atomic behavior of carbon nanotubes as nanopumps.Scientific reports · 2023Article
- Fundamental Aspects of Lipid-Based Excipients in Lipid-Based Product Development.Pharmaceutics · 2022Review
- Molecular Dynamics Simulations and Experimental Results Provide Insight into Clinical Performance Differences between Sandimmune® and Neoral® Lipid-Based Formulations.Pharmaceutical research · 2021Article
- Integrated computer-aided formulation design: A case study of andrographolide/ cyclodextrin ternary formulation.Asian journal of pharmaceutical sciences · 2021Article
- Investigation on drug entrapment location in liposomes and transfersomes based on molecular dynamics simulation.Journal of molecular modeling · 2021Article
- Mechanistic Understanding From Molecular Dynamics Simulation in Pharmaceutical Research 1: Drug Delivery.Frontiers in molecular biosciences · 2020Review
- Molecular Structuring and Phase Transition of Lipid-Based Formulations upon Water Dispersion: A Coarse-Grained Molecular Dynamics Simulation Approach.Molecular pharmaceutics · 2017Article
- Influence of Physiological Gastrointestinal Surfactant Ratio on the Equilibrium Solubility of BCS Class II Drugs Investigated Using a Four Component Mixture Design.Molecular pharmaceutics · 2017Article
- Tools for Early Prediction of Drug Loading in Lipid-Based Formulations.Molecular pharmaceutics · 2016Article
- Computational prediction of drug solubility in fasted simulated and aspirated human intestinal fluid.Pharmaceutical research · 2015Article
- Models for Predicting Drug Absorption From Oral Lipid-Based Formulations.Current molecular biology reportsReview
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Authors and funding
5 authors at 2 institutions in 2 countries.
Funding
No grant is acknowledged in the PubMed record.
Abstract
purposeLittle is known about the microstructure of lipid-based formulations, or how their structure changes as they disperse in the lumen of the gastrointestinal tract. We used molecular dynamics (MD) simulation to study such formulations at the molecular level as they interact with water during dispersion.
methodsWe studied a simple lipid formulation, by itself and in the presence of drugs. The formulation contained mono- and di-lauroyl glycerides at 0-75% (w)/w water. Acyclovir, danazol, hydrocortisone, ketoprofen or progesterone, were included to investigate their dynamic behavior and localization during dispersion.
resultsMicro-structuring of the formulation was evident at all water concentrations. As the water content increased, the microstructure evolved from a continuous phase containing isolated water molecules, to a reverse micellar solution and finally to a system containing lamellar lipids with large pools of free water. Drugs partitioned into the aqueous and lipid domains principally under the influence of hydrogen bonding and hydrophobic interactions. Drugs located preferentially to the interfaces between water and lipid where they are able to make both hydrophobic and hydrophilic interactions.
conclusionMolecular dynamics simulations offer an unprecedented view of the structure of lipid-based formulations and has considerable potential as an in silico tool for formulators.
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