Quantitative interaction between the structures of organic compounds and their abilities to penetrate the blood-brain barrier

Results of QSAR modeling of the interaction between the structures of organic compounds and their ability to penetrate the blood-brain barrier are presented. Published data for experimental values of logBB for humans (35 compounds) and rats (42 compounds) tested in vitro were used. We introduce desc...

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Bibliographic Details
Published inPharmaceutical chemistry journal Vol. 46; no. 3; pp. 133 - 138
Main Authors Raevsky, O. A., Solodova, S. L., Raevskaya, O. E., Mannhold, R.
Format Journal Article
LanguageEnglish
Published Boston Springer US 01.06.2012
Springer
Subjects
Chemical properties
Hydrogen
Hydrogen bonding
Medicine
Molecular Biology Problems of Drug Design and Mechanism of Drug Action
Organic Chemistry
Permeability
Pharmacology/Toxicology
Pharmacy
blood-brain barrier
logBB
physicochemical descriptors
hydrogen bonds
HYBOT
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Summary:Results of QSAR modeling of the interaction between the structures of organic compounds and their ability to penetrate the blood-brain barrier are presented. Published data for experimental values of logBB for humans (35 compounds) and rats (42 compounds) tested in vitro were used. We introduce descriptors calculated using the HYBOT program and present experimental coefficients of distribution for chemical compounds. The H-bond acceptor ability of molecules, which decreases permeability, is shown to have significant effects, as are the molecular polarizability and the total negative changes, which increase this ability for monofunctional chemical compounds.
ISSN:0091-150X
1573-9031
DOI:10.1007/s11094-012-0748-6