Partitioning, blood-brain

Concerning the distribution of a drug, models have been published for log BB blood/brain partition coefficient) for CNS-active drugs (CNS, central nervous system) crossing the blood-brain barrier (BBB) [38-45] and binding to human serum albumin (HSA) [46]. 

Rose, K., Hall, L. H., Kier, L. B. Modeling blood-brain barrier partitioning using the electrotopological state. /. Chem. Inf. Comput. Sci. 2002, 42, 551-556. 

P., Ghlenov, M., McConnell, O., Ghait, A., Kipnis, V., Zaslavsky, B. Relative hydrophobicity and lipophilicity of drugs measured by aqueous two-phase partitioning, octanol-buffer partitioning and HPLG. A simple model for predicting blood-brain distribution. Eur. J. Med. 

AC ADME ANS AUC BA/BE BBB BBM BBLM BCS BLM BSA CE CHO CMC CPC CPZ CTAB CV DA DOPC DPPC DPPH aminocoumarin absorption, distribution, metabolism, excretion anilinonaphthalenesulfonic acid area under the curve bioavailability-bioequivalence blood-brain barrier brush-border membrane brush-border lipid membrane biopharmaceutics classification system black lipid membrane bovine serum albumin capillary electrophoresis caroboxaldehyde critical micelle concentration centrifugal partition chromatography chlorpromazine cetyltrimethylammonium bromide cyclic votammetry dodecylcarboxylic acid dioleylphosphatidylcholine dipalmitoylphosphatidylcholine diphenylpicrylhydrazyl... 

Octanol/water partition (log P) and distribution (log D) coefficients are widely used to make estimates for membrane penetration and permeability, including gastrointestinal absorption [40, 41], blood-brain barrier (BBB) crossing [42, 43], and correlations to pharmacokinetic properties [1], In 1995 and 2000, specialized but very well attended meetings were held to discuss the role of log P in drug research [44, 45]. 

In drug design one often uses an organic solvent as a surrogate for a cell membrane or for the blood-brain barrier in designing the partitioning... 

Abraham MH, Chadha HS, Mitchell RC (1995) Hydrogen-bonding. Part 36. Determination of blood brain distribution using octanol-water partition coefficients. Drug Des Discov 13 123-131. 

Abraham MH, Takacs-Novak K, Mitchell RC (1997) On the partition of ampholytes application to blood-brain distribution. J Pharm Sci 86 310-315. 

Feher M, SourialE, Schmidt JM (2000) A simple model for the prediction of blood-brain partitioning. Int J Pharm 201 239-247. 

Hou TJ, Xu XJ (2003) ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors. Erratum in J Chem Inf Comput Sci. 2004 Mar-Apr 44(2) 766-70. J Chem Inf Comput Sci 43 2137-2152. 

Iyer M, Mishru R, Han Y, Hopfinger AJ (2002) Predicting blood-brain barrier partitioning of organic molecules using membrane-interaction QSAR analysis. Pharm Res 19 1611-1621. 

Kaznessis YN, Snow ME, Blankley CJ (2001) Prediction of blood-brain partitioning using Monte Carlo simulations of molecules in water. J Comput Aided Mol Des 15 697-708. 

Keseru GM, Molnar L (2001) High-throughput prediction of blood-brain partitioning a thermodynamic approach. J Chem Inf Comput Sci 41 120-128. 

Winkler DA, Burden FR (2004) Modelling blood-brain barrier partitioning using Bayesian neural nets. J Mol Graph Model 22 499-505. 

These descriptors have been reported in the literature to correlate with bioavailability, blood-brain partitioning, membrane transport and other properties [156-159]. They are also correlated to relevant physicochemical properties and were also successfully applied to many internal and public data. Eor example, we derived PLS models [160] using 72 VolSurf descriptors for human serum albumin (HSA) binding using 95 drugs on a... 

Hemmateenejad, B., Miri, R., Safarpour, M.A., Mehdipour, A.R. Accurate prediction of the blood-brain partitioning of a large set of solutes using ab initio calculations and genetic neural network modeling. J. Comput. Chem. 2006, 27, 1125-35. 

Wichmann, K., Diedenhofen, M., Klamt, A. Prediction of blood-brain partitioning and human serum albumin binding based on COSMO-RS sigma-moments. J. Chem. Inf. Model. 2007, 47,... 

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