ArticleJournal of computer-aided molecular design2023
Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparison.
Article in Journal of computer-aided molecular design, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
6 citing papers in PubMed, 8 citations in OpenAlex.
- Considerations for the dynamic role of bile acids during oral drug discovery and development.npj drug discovery · 2026Review
- Molecular Dynamics Simulation and MM/PBSA Analysis of α-Mangostin Stabilization in SoluplusInternational journal of molecular sciences · 2026Article
- All-Atom Molecular Dynamics Analysis of the Self-Assembly Process of Polyoxyethylene Alkyl Ethers in Water.The journal of physical chemistry. B · 2025Article
- In situ valence-transited arsenic nanosheets for multi-modal therapy of colorectal cancer.Nature communications · 2025Article
- POxload: Machine Learning Estimates Drug Loadings of Polymeric Micelles.Molecular pharmaceutics · 2024Article
- Identification of the inhibition mechanism of carbonic anhydrase II by fructooligosaccharides.Frontiers in molecular biosciences · 2024Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
Abstract
Theoretical predictions of the solubilizing capacity of micelles and vesicles present in intestinal fluid are important for the development of new delivery techniques and bioavailability improvement. A balance between accuracy and computational cost is a key factor for an extensive study of numerous compounds in diverse environments. In this study, we aimed to determine an optimal molecular dynamics (MD) protocol to evaluate small-molecule interactions with micelles composed of bile salts and phospholipids. MD simulations were used to produce free energy profiles for three drug molecules (danazol, probucol, and prednisolone) and one surfactant molecule (sodium caprate) as a function of the distance from the colloid center of mass. To address the challenges associated with such tasks, we compared different simulation setups, including freely assembled colloids versus pre-organized spherical micelles, full free energy profiles versus only a few points of interest, and a coarse-grained model versus an all-atom model. Our findings demonstrate that combining these techniques is advantageous for achieving optimal performance and accuracy when evaluating the solubilization capacity of micelles. All-atom (AA) and coarse-grained (CG) umbrella sampling (US) simulations and point-wise free energy (FE) calculations were compared to their efficiency to computationally analyze the solubilization of active pharmaceutical ingredients in intestinal fluid colloids.
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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.