A simple predictive model for blood-brain barrier penetration

Pharmazie

Volumn 60, Issue 5, 2005, Pages 354-358

  Fu, Xuchun ^a   Song, Z F ^b   Fu, C Y ^c   Liang, W Q ^d  

^a ZHEJIANG UNIVERSITY CITY COLLEGE   (China)

^b ZHEJIANG UNIVERSITY SCHOOL OF MEDICINE   (China)

^c Chou Zhou Middle School   (China)

^d ZHEJIANG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

1 CHLORO 2,2,2 TRIFLUOROETHANE; 1,1,1 TRICHLOROETHANE; 2 BUTANONE; 2 PROPANOL; 2,2 DIMETHYLBUTANE; 3 METHYLHEXANE; 3 METHYLPENTANE; ACETONE; ACETYLSALICYLIC ACID; ALCOHOL; ALKANE DERIVATIVE; ALPRAZOLAM; BENZENE DERIVATIVE; CAFFEINE; CARMUSTINE; CHLORAMBUCIL; CHLORPROMAZINE; CODEINE; DESIPRAMINE; DIDANOSINE; ENFLURANE; ETHER; FLUROXENE; HALOTHANE; HEPTANE; HEXANE; HYDROGEN; HYDROXYZINE; IBUPROFEN; INDOMETACIN; ISOBUTANOL; ISOFLURANE; ISOHEXANE; METHYLCYCLOPENTANE; MIDAZOLAM; N (ALPHA ETHYLBENZYL) 3 METHYL 2 PHENYL 4 QUINOLINECARBOXAMIDE; NEVIRAPINE; NITROGEN; OXAZEPAM; OXYGEN; PARACETAMOL; PENTANE; PENTOBARBITAL; PHENAZONE; PHENSERINE; PHYSOSTIGMINE; PROMAZINE; PROPANOL; SALICYLIC ACID DERIVATIVE; TEFLURANE; TERBUTYLCHLORAMBUCIL; THEOPHYLLINE; THIORIDAZINE; TOLUENE; TRICHLOROETHYLENE; TRIFLUOPERAZINE; UNCLASSIFIED DRUG; VALPROIC ACID; VERAPAMIL; ZIDOVUDINE;

ARTICLE; BLOOD BRAIN BARRIER; CORRELATION COEFFICIENT; DRUG DISTRIBUTION; DRUG PENETRATION; HYDROGEN BOND; LIPOPHILICITY; MODEL; MULTIVARIATE LOGISTIC REGRESSION ANALYSIS; PREDICTION; RELIABILITY; STATISTICAL ANALYSIS; STEADY STATE;

BLOOD-BRAIN BARRIER; DATABASES, FACTUAL; MODELS, BIOLOGICAL; PREDICTIVE VALUE OF TESTS; REPRODUCIBILITY OF RESULTS; STRUCTURE-ACTIVITY RELATIONSHIP; SURFACE PROPERTIES;

EID: 18744376618     PISSN: 00317144     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (25)

1. Abraham MH, Chadha HS, Michell RC (1994) Hydrogen bonding. 33. Factors that influence the distribution of solutes between blood and brain. J Pharm Sci 83: 1257-1268.
2. Abraham MH, Chadha HS, Michell RC (1995) Hydrogen bonding. Part 36. Determination of blood brain distribution using octanol-water partition coefficients. Drug Des Discov 13: 123-131.
3. Calder JAD, Ganellin CR (1994) Predicting the brain-penetrating capability of histaminergic compounds. Drug Des Discov 11: 259-268.
4. Chikhale EG, Ng KY, Burton PS, Borchardt RT (1994) Hydrogen bonding potential as a determinant of the in vitro and in situ blood-brain barrier permeability of peptides. Pharm Res 11: 412-419.
5. Clark DE (1999) Rapid calculation of polar surface area and its application to the prediction of transport phenomena. 2. Prediction of blood-brain barrier penetration. J Pharm Sci 88: 815-821.
6. Crivori P, Cruciani G, Carrupt P, Testa B (2000) Predicting blood-brain barrier permeation from three-dimensional molecular structure. J Med Chem 43: 2204-2216.
7. Dewar MJS, Zoebisch GE, Healy EF, Stewart JJP (1985) AMI: A new general purpose quamtum mechanical molecular model. J Am Chem Soc 107: 3902-3909.
8. Feher M, Sourial E, Schmidt JM (2000) A simple model for the prediction of blood-brain partitioning. Int J Pharm 201: 239-247.
9. Greig NH, Brossi A, Pei XF, Ingram DK, Soncrant TT (1995). In: Greenwood, J. et al. (Eds.), New concepts of a blood-brain barrier. Plenum, New York, pp. 251-264.
10. Kaznessis YN, Snow ME, Blankley CJ (2001) Prediction of blood-brain partioning using Monte Carlo simulations of molecules in water. J Comput Aid Mol Des 15: 697-708.
11. Kelder J, Grootenhuis PDJ, Bayada DM, Delbressine LPC, Ploemen JP (1999) Polar molecular surface as a dominating determinant for oral absorption and brain penetration of drugs. Pharm Res 16: 1514-1519.
12. Lombardo F, Blake JF, Curatolo WJ (1996) Computation of brain-blood partitioning of organic solutes via free energy calculation. J Med Chem 39: 4750-4755.
13. Luco JM (1999) Prediction of the brain-blood distribution of a large set of drugs from structurally derived descriptors using partial least-squares (PLS) modeling. J Chem Inf Comp Sci 39: 396-404.
14. Norinder U, Sjoberg P, Osterberg T (1998) Theoretical calculation and prediction of brain-blood partitioning of organic solutes using Molsurf parameterization and PLS statistics. J Pharm Sci 87: 952-959.
15. Ooms F, Weber T, Carrupt PA, Testa B (2002) A simple model to predict blood-brain barrier permeation from 3D molecular fields. Biochim Biophys Acta 1587: 118-125.
16. Pardridrge WM, Mietus LJ (1979) Transport of steroid hormones through the rat blood-brain barrier. J Clin Invest 64: 145-154.
17. Rose K, Hall LH (2002) Modeling blood-brain barrier partitioning using the electropological state. J Chem Inf Comput Sci 42: 651-666.
18. Salminen T, Pulli A, Taskinen J (1997) Relationship between immobilized artificial membrane chromatographic retention and the brain penetration of structurally diverse drug. J Pharm Biomed Anal 15: 469-477.
19. Stenberg P, Norinder U, Luthman K, Artursson P (2001) Experimental and computational screening models for the prediction of intestinal drug absorption. J Med Chem 44: 1927-1937.
20. Sveigaard HH, Dalgaard L (2000) Evaluation of blood-brain barrier passage of a muscarine M1 agonist and a series of analogous tetrahydropyridines measured by in vivo microdialysis. Pharm Res 17: 70-76.
21. van de Waterbeemd H, Kansy M (1992) Hydrogen bonding capacity and brain penetration. Chimia 46: 299-303.
22. von Sprecher A, Gerpacher M, Anderson GP (1998) Neurokinin antagonists as potential therapies for inflammation and rheumatoid arthritis. Idrugs 1: 73-91.
23. Wold S (1978) Cross-validatory estimation of the number of components in factor and principal component models. Technometrics 20: 397-406.
24. Yazdanian M, Glynn SL (1998) In vitro blood-brain barrier permeability of nevirapine compared to other HIV antiretroviral agents. J Pharm Sci 87: 306-310.
25. Young RC, Mitchell RC, Brown TH, Ganellin CR, Griffiths R, Jones M, Rana KK, Saunders D, Smith IR, Sore NE, Wilks TJ (1988) Development of a new physicochemical model for brain penetration and its application to the design of centrally acting HT receptor histamine antagonists. J Med Chem 31: 656-671.