ArticleMolecular diversity2015
Role of breast cancer resistance protein (BCRP) as active efflux transporter on blood-brain barrier (BBB) permeability.
Article in Molecular diversity, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- A‑iMPO: A Design-Time Prediction Toolbox for Blood Brain Barrier Permeation Using an Integrated and Interpretable Multiparameter Optimization Framework.ACS medicinal chemistry letters · 2026Article
- Dacomitinib for EGFR-L858R-mutated non-small cell lung cancer following acquired resistance to third-generation EGFR-TKIs: a retrospective real-world study.Translational lung cancer research · 2026Article
- Article
- Ensemble Machine Learning Approaches Based on Molecular Descriptors and Graph Convolutional Networks for Predicting the Efflux Activities of MDR1 and BCRP Transporters.The AAPS journal · 2023Article
- Machine Learning Techniques Applied to the Study of Drug Transporters.Molecules (Basel, Switzerland) · 2023Review
- In Silico Analyses of a Promising Drug Candidate for the Treatment of Amyotrophic Lateral Sclerosis Targeting Superoxide Dismutase I Protein.Pharmaceutics · 2023Article
- Computer-Aided Drug Design towards New Psychotropic and Neurological Drugs.Molecules (Basel, Switzerland) · 2023Review
- Current Update on Transcellular Brain Drug Delivery.Pharmaceutics · 2022Review
- Relational graph convolutional networks for predicting blood-brain barrier penetration of drug molecules.Bioinformatics (Oxford, England) · 2022Article
- Current status and future directions for a neurotoxicity hazard assessment framework that integratesComputational toxicology (Amsterdam, Netherlands) · 2022Article
- Direct Comparison of the Prediction of the Unbound Brain-to-Plasma Partitioning Utilizing Machine Learning Approach and Mechanistic Neuropharmacokinetic Model.The AAPS journal · 2021Article
- Artificial intelligence and machine learning-aided drug discovery in central nervous system diseases: State-of-the-arts and future directions.Medicinal research reviews · 2021Review
- Drug Transporters in the Kidney: Perspectives on Species Differences, Disease Status, and Molecular Docking.Frontiers in pharmacology · 2021Review
- Leveraging the Dynamic Blood-Brain Barrier for Central Nervous System Nanoparticle-based Drug Delivery Applications.Current opinion in biomedical engineering · 2020Article
- ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning.Journal of cheminformatics · 2020Article
- The role of multidrug resistance protein (MRP-1) as an active efflux transporter on blood-brain barrier (BBB) permeability.Molecular diversity · 2017Article
- Integrated Computational Solution for Predicting Skin Sensitization Potential of Molecules.PloS one · 2016Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Nowadays most of the CNS acting therapeutic molecules are failing in clinical trials due to efflux transporters at the blood brain barrier (BBB) which imparts resistance and poor ADMET properties of these molecules. CNS acting drug molecules interact with the BBB prior to their target site, so there is a need to develop predictive models for BBB permeability which can be used in the initial phases of drug discovery process. Most of the drug molecules are transported to the brain via passive diffusion which is explored extensively; on the other hand, the role of active efflux transporters in BBB permeability is unclear. Our aim is to develop predictive models for BBB permeability that include active efflux transporters. An in silico model has been developed to assess the role of BCRP on BBB permeation. Eight descriptors were selected, which also include BCRP substrate probabilities used for model development and show a relationship between BCRP and logBB. From our analysis, it was found that 11 molecules satisfied all criteria required for BBB permeation but have low logBB values. These 11 molecules are predicted as BCRP substrates from the model developed, suggesting that the molecules are effluxed by the BCRP transporter. This predictive ability was further validated by docking of these 11 molecules into BCRP protein. This study provides a new mechanistic insight into correlation of low logBB values and efflux mechanism of BCRP in BBB.
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