ArticlePharmaceutical research2015
Computational prediction of drug solubility in fasted simulated and aspirated human intestinal fluid.
Article in Pharmaceutical research, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- Structural investigation, theoretical and biological studies of 8-hydroxyquinoline azo ligand and its metal chelates.Scientific reports · 2026Article
- Exploration of Colonic Mucus as A Dissolution Compartment for Orally Administered Drugs.The AAPS journal · 2026Article
- Unexpected Effect of Digestion Products of Infant Formula in Enhancing the Solubilisation of Tolfenamic Acid During Digestion.Pharmaceutics · 2026Article
- Quantitative Analysis of the Effect of Gastrointestinal Water Dynamics on Oral Drug Absorption using a Physiologically Based Integrated Liquid and Intestinal Absorption Drug (ILIAD) Pharmacokinetic Model.Pharmaceutical research · 2026Article
- Characterizing interregional differences in the rheological properties and composition of rat small intestinal mucus.Drug delivery and translational research · 2024Article
- Simulation Models for Prediction of Bioavailability of Medicinal Drugs-the Interface Between Experiment and Computation.AAPS PharmSciTech · 2022Review
- Small scale in vitro method to determine a bioequivalent equilibrium solubility range for fasted human intestinal fluid.European journal of pharmaceutics and biopharmaceutics : official journal of Arbeitsgemeinschaft fur Pharmazeutische Verfahrenstechnik e.V · 2021Article
- Mechanistic Understanding from Molecular Dynamics in Pharmaceutical Research 2: Lipid Membrane in Drug Design.Pharmaceuticals (Basel, Switzerland) · 2021Review
- Screening of anti-Royal Society open science · 2021Article
- Innovational combination of hetero-bifunctional N-PEG quinoline scaffolds derivatives with improved anticancer activity against breast and colon cancer cell lines and P-glycoprotein, cytochrome p450 enzyme activity prediction.Turkish journal of chemistry · 2020Article
- Perspectives in solubility measurement and interpretation.ADMET & DMPK · 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
- 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
- The Next Era: Deep Learning in Pharmaceutical Research.Pharmaceutical research · 2016Review
- A Mixed Micelle Formulation for Oral Delivery of Vitamin K.Pharmaceutical research · 2016Article
- Computational methods in drug discovery.Beilstein journal of organic chemistry · 2016Review
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
purposeTo develop predictive models of apparent solubility (Sapp) of lipophilic drugs in fasted state simulated intestinal fluid (FaSSIF) and aspirated human intestinal fluid (HIF).
methodsMeasured Sapp values in FaSSIF, HIF and phosphate buffer pH 6.5 (PhBpH6.5) for 86 lipophilic drugs were compiled and divided into training (Tr) and test (Te) sets. Projection to latent structure (PLS) models were developed through variable selection of calculated molecular descriptors. Experimentally determined properties were included to investigate their contribution to the predictions.
resultsModest relationships between Sapp in PhBpH6.5 and FaSSIF (R(2) = 0.61) or HIF (R(2) = 0.62) were found. As expected, there was a stronger correlation obtained between FaSSIF and HIF (R(2) = 0.78). Computational models were developed using calculated descriptors alone (FaSSIF, R(2) = 0.69 and RMSEte of 0.77; HIF, R(2) = 0.84 and RMSEte of 0.81). Accuracy improved when solubility in PhBpH6.5 was added as a descriptor (FaSSIF, R(2) = 0.76 and RMSETe of 0.65; HIF, R(2) = 0.86 and RMSETe of 0.69), whereas no improvement was seen when melting point (Tm) or logDpH 6.5 were included in the models.
conclusionComputational models were developed, that reliably predicted Sapp of lipophilic compounds in intestinal fluid, from molecular structures alone. If experimentally determined pH-dependent solubility values were available, this further improved the accuracy of the predictions.
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