期刊
ADVANCED DRUG DELIVERY REVIEWS
卷 54, 期 3, 页码 291-313出版社
ELSEVIER
DOI: 10.1016/S0169-409X(02)00005-4
关键词
blood-brain barrier; modelling; statistics; 2-D structures; 3-D structures; free energy of solvation; MolSurf; PSA; E-state indices; topological indices
This review attempts to summarise present knowledge related to the theoretical modelling of drug transport across the blood-brain barrier. Several computational protocols a-re described ranging from quantum mechanics-based approaches through molecular mechanics-related techniques to simple and fast procedures based on only the 2-D graph of the investigated structures. Amazingly, few descriptors have been shown to influence the derived relationships in a significant manner and a cornerstone in most of the described models are terms describing hydrogen bonding. A very quick quantitative assessment of the brain partitioning of a compound has also been devised using the following two rules: If N + O (the number of nitrogen and oxygen atoms) in a molecule is less than or equal to five, it has a high chance of entering the brain. The second rule predicts that if log P - (N + O) is positive then log BB is positive. (C) 2002 Elsevier Science B.V. All rights reserved.
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