ArticleBioorganic & medicinal chemistry letters2010
Predictive screening model for potential vector-mediated transport of cationic substrates at the blood-brain barrier choline transporter.
Article in Bioorganic & medicinal chemistry letters, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- A Historical Review of Brain Drug Delivery.Pharmaceutics · 2022Review
- Development of an a priori computational approach for brain uptake of compounds in an insect model system.Bioorganic & medicinal chemistry letters · 2021Article
- Characterizing the Access of Cholinergic Antagonists to Efferent Synapses in the Inner Ear.Frontiers in neuroscience · 2021Article
- Blood Brain Barrier and Alzheimer's Disease: Similarity and Dissimilarity of Molecular Alerts.Current neuropharmacology · 2018Review
- Identification of Novel Agents for the Treatment of Brain Metastases of Breast Cancer.Current cancer drug targets · 2017Article
- Molecular determinants of blood-brain barrier permeation.Therapeutic delivery · 2015Review
- In silico predictive model to determine vector-mediated transport properties for the blood-brain barrier choline transporter.Advances and applications in bioinformatics and chemistry : AABC · 2014Article
- Bis-azaaromatic quaternary ammonium salts as ligands for the blood-brain barrier choline transporter.Bioorganic & medicinal chemistry letters · 2010Article
Corrections and comments
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Authors and funding
8 authors.
Funding
Abstract
A set of semi-rigid cyclic and acyclic bis-quaternary ammonium analogs, which were part of a drug discovery program aimed at identifying antagonists at neuronal nicotinic acetylcholine receptors, were investigated to determine structural requirements for affinity at the blood-brain barrier choline transporter (BBB CHT). This transporter may have utility as a drug delivery vector for cationic molecules to access the central nervous system. In the current study, a virtual screening model was developed to aid in rational drug design/ADME of cationic nicotinic antagonists as BBB CHT ligands. Four 3D-QSAR comparative molecular field analysis (CoMFA) models were built which could predict the BBB CHT affinity for a test set with an r(2) <0.5 and cross-validated q(2) of 0.60, suggesting good predictive capability for these models. These models will allow the rapid in silico screening of binding affinity at the BBB CHT of both known nicotinic receptor antagonists and virtual compound libraries with the goal of informing the design of brain bioavailable quaternary ammonium analogs that are high affinity selective nicotinic receptor antagonists.
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Registered trials
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