ArticleScientific reports2019
Collision cross sections obtained with ion mobility mass spectrometry as new descriptor to predict blood-brain barrier permeation by drugs.
Article in Scientific reports, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers, 1 of them a synthesis that pooled it.
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Who cites it
9 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Towards Deep Neural Network Models for the Prediction of the Blood-Brain Barrier Permeability for Diverse Organic Compounds.Molecules (Basel, Switzerland) · 2020Pooled it
- A Novel Workflow for Fast Elucidation of Drug Metabolites for Screening-Combining In Silico Metabolite Prediction With Trapped Ion Mobility QTOF-MS.Drug testing and analysis · 2026Article
- High-Throughput Small-Scale Platform for Synthesis, Characterization, and Modeling of Per- and Polyfluoroalkyl Substances Analogs.Environmental science & technology letters · 2025Article
- SMART: A data reporting standard for mass spectrometry imaging.Journal of mass spectrometry : JMS · 2023Article
- Compound Identification Strategies in Mass Spectrometry-Based Metabolomics and Pharmacometabolomics.Handbook of experimental pharmacology · 2023Article
- Large-Scale Evaluation of Collision Cross Sections to Investigate Blood-Brain Barrier Permeation of Drugs.Pharmaceutics · 2021Article
- Integrating ion mobility and imaging mass spectrometry for comprehensive analysis of biological tissues: A brief review and perspective.Journal of mass spectrometry : JMS · 2020Article
- Article
- Cerebrospinal fluid penetration of targeted therapeutics in pediatric brain tumor patients.Acta neuropathologica communications · 2020Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Evaluating the ability of a drug to permeate the blood-brain barrier is not a trivial task due to the structural complexity of the central nervous system. Nevertheless, it is of immense importance to identify related properties of the drugs either to be able to produce a desired effect in the brain or to avoid unwanted side effects there. In the past, multiple methods have been used for that purpose. However, these are sometimes methodologically problematic and do not claim universal validity. Therefore, additional new methods for judging blood-brain barrier penetration by drugs are advantageous. Accordingly, within the scope of this study, we tried to introduce a new structure-derived parameter to predict the blood-brain barrier permeation of small molecules based on ion mobility mass spectrometry experiments - the collision cross section, as an illustration of the branching and the molecular volume of a molecule. In detail, we used ion mobility quadrupole time-of-flight mass spectrometric data of 46 pharmacologically active small-molecules as well as literature-derived permeability and lipophilicity data to set up our model. For the first time we were able to show a strong correlation between the brain penetration of pharmacologically active ingredients and their mass spectrometric collision cross sections.
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