ArticleMolecules (Basel, Switzerland)2024
Experimental and Machine-Learning-Assisted Design of Pharmaceutically Acceptable Deep Eutectic Solvents for the Solubility Improvement of Non-Selective COX Inhibitors Ibuprofen and Ketoprofen.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- From Hydrogen Bonding to Hydrophobic Control: The Shifting Solvation Mechanism of Ibuprofen in Deep Eutectic Solvents.The journal of physical chemistry. B · 2026Article
- Navigating the Solubility Landscape of APIs in Deep Eutectic Solvents: A Data-Driven Thermodynamic Taxonomy of Solvation Regimes and Mechanisms.Molecules (Basel, Switzerland) · 2026Article
- Dissecting Molecular Interactions in Aqueous Deep Eutectic Solvents: A Multi-Scale Study of Choline- and Acetylcholine-Based Propylene Glycol Isomers.The journal of physical chemistry. B · 2026Article
- Capric Acid-Based Therapeutic Deep Eutectic Systems: A Focused Review Within the Framework of Deep Eutectic Solvents.Pharmaceuticals (Basel, Switzerland) · 2026Review
- Data-Driven Classification of Solubility Space in Deep Eutectic Solvents: Deciphering Driving Forces Using PCA and K-Means Clustering.Molecules (Basel, Switzerland) · 2025Article
- Molecular dynamics and COSMO-RS model of menthol-fatty acid deep eutectic solvents: thermodynamic, structural, and dynamics insights.Scientific reports · 2025Article
- Evaluating the Effectiveness of Reference Solvent Solubility Calculations for Binary Mixtures Based on Pure Solvent Solubility: The Case of Phenolic Acids.Molecules (Basel, Switzerland) · 2025Article
- Duality of Simplicity and Accuracy in QSPR: A Machine Learning Framework for Predicting Solubility of Selected Pharmaceutical Acids in Deep Eutectic Solvents.Molecules (Basel, Switzerland) · 2025Article
- Exploring New Azobenzene Type Photoswitches by Machine Learning with Lowest Possible Fluorescence Excitons with Ease of Synthesis.Journal of fluorescence · 2025Article
- Navigating the Deep Eutectic Solvent Landscape: Experimental and Machine Learning Solubility Explorations of Syringic, p-Coumaric, and Caffeic Acids.International journal of molecular sciences · 2025Article
- From Molecular Interactions to Solubility in Deep Eutectic Solvents: Exploring Flufenamic Acid in Choline-Chloride- and Menthol-Based Systems.Molecules (Basel, Switzerland) · 2025Article
- Innovative liquid embolic agents based on deep eutectic solvent: Rapid gelation in situ via solvent exchange with water for endovascular embolization.Bioactive materials · 2025Article
- Exploration of the Solubility Hyperspace of Selected Active Pharmaceutical Ingredients in Choline- and Betaine-Based Deep Eutectic Solvents: Machine Learning Modeling and Experimental Validation.Molecules (Basel, Switzerland) · 2024Article
- Exploring Deep Eutectic Solvents as Pharmaceutical Excipients: Enhancing the Solubility of Ibuprofen and Mefenamic Acid.Pharmaceuticals (Basel, Switzerland) · 2024Article
- Tuning Ferulic Acid Solubility in Choline-Chloride- and Betaine-Based Deep Eutectic Solvents: Experimental Determination and Machine Learning Modeling.Molecules (Basel, Switzerland) · 2024Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Deep eutectic solvents (DESs) are commonly used in pharmaceutical applications as excellent solubilizers of active substances. This study investigated the tuning of ibuprofen and ketoprofen solubility utilizing DESs containing choline chloride or betaine as hydrogen bond acceptors and various polyols (ethylene glycol, diethylene glycol, triethylene glycol, glycerol, 1,2-propanediol, 1,3-butanediol) as hydrogen bond donors. Experimental solubility data were collected for all DES systems. A machine learning model was developed using COSMO-RS molecular descriptors to predict solubility. All studied DESs exhibited a cosolvency effect, increasing drug solubility at modest concentrations of water. The model accurately predicted solubility for ibuprofen, ketoprofen, and related analogs (flurbiprofen, felbinac, phenylacetic acid, diphenylacetic acid). A machine learning approach utilizing COSMO-RS descriptors enables the rational design and solubility prediction of DES formulations for improved pharmaceutical applications.
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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 Socratic graph.