Prediction of drug distribution within blood

European Journal of Pharmaceutical Sciences

Volumn 36, Issue 4-5, 2009, Pages 544-554

  Paixão, Paulo ^a,b   Gouveia, Luís F ^a   Morais, José A G ^a  

^a RESEARCH INSTITUTE FOR MEDICINES IMED ULISBOA   (Portugal)

^b UNIVERSIDADE LUSÓFONA DE HUMANIDADES E TECNOLOGIAS   (Portugal)

Author keywords

Artificial neural network; Blood to plasma ratio; Drug distribution in blood; Molecular descriptors; Partial least squares regression

Indexed keywords

ALFENTANIL; ALPRAZOLAM; AMIODARONE; AMITRIPTYLINE; AMODIAQUINE; ASCORBIC ACID; ATENOLOL; BEPRIDIL; BETAMETHASONE; BUPIVACAINE; CAFFEINE; CARVEDILOL; CHLOROTHIAZIDE; CHLORPHENIRAMINE; CHLORPROMAZINE; CHLORTALIDONE; CIMETIDINE; CLARITHROMYCIN; DAPSONE; DESIPRAMINE; DIAZEPAM; DICLOFENAC; DILTIAZEM; DIPHENHYDRAMINE; DOXAZOSIN; DRUG; EPIROPRIM; ETODOLAC; FAMCICLOVIR; UNINDEXED DRUG;

ARTICLE; ARTIFICIAL NEURAL NETWORK; COMPUTER MODEL; DRUG BLOOD TO PLASMA CONCENTRATION RATIO; DRUG DESIGN; DRUG DISTRIBUTION; DRUG PROTEIN BINDING; DRUG SOLUBILITY; IN VITRO STUDY; IONIZATION; LIPOPHILICITY; PARTIAL LEAST SQUARES REGRESSION; PKA; PLASMA CLEARANCE; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATISTICAL ANALYSIS;

PHARMACEUTICAL PREPARATIONS; PHARMACOKINETICS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; REGRESSION ANALYSIS;

EID: 59349098520     PISSN: 09280987     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ejps.2008.12.011     Document Type: Article

References (57)

1. Bachmann K., Byers J., and Ghosh R. Prediction of in vivo hepatic clearance from in vitro data using cryopreserved human hepatocytes. Xenobiotica 33 (2003) 475
2. Basak S.C., Gute B.D., and Drewes L.R. Predicting blood-brain transport of drugs: a computational approach. Pharm. Res. 13 (1996) 775
3. Benedetti M.S., Plisnier M., Kaise J., Maier L., Baltes E., Arendt C., and McCracken N. Absorption, distribution, metabolism and excretion of [14C]levocetirizine, the R enantiomer of cetirizine, in healthy volunteers. Eur. J. Clin. Pharmacol. 57 (2001) 571
4. Bjorkman S., Wada D.R., Berling B.M., and Benoni G. Prediction of the disposition of midazolam in surgical patients by a physiologically based pharmacokinetic model. J. Pharm. Sci. 90 (2001) 1226
5. Brocks D.R., Ala S., and Aliabadi H.M. The effect of increased lipoprotein levels on the pharmacokinetics of cyclosporine a in the laboratory rat. Biopharm. Drug Dispos. 27 (2006) 7
6. Colussi D., Parisot C., Legay F., and Lefevre G. Binding of artemether and lumefantrine to plasma proteins and erythrocytes. Eur. J. Pharm. Sci. 9 (1999) 9
7. Edstein M.D., Rieckmann K.H., and Veenendaal J.R. Multiple-dose pharmacokinetics and in vitro antimalarial activity of dapsone plus pyrimethamine (Maloprim) in man. Br. J. Clin. Pharmacol. 30 (1990) 259
8. French J.K., Hurst N.P., O'Donnell M.L., and Betts W.H. Uptake of chloroquine and hydroxychloroquine by human blood leucocytes in vitro: relation to cellular concentrations during antirheumatic therapy. Ann. Rheum. Dis. 46 (1987) 42
9. Fujikawa M., Nakao K., Shimizu R., and Akamatsu M. QSAR study on permeability of hydrophobic compounds with artificial membranes. Bioorg. Med. Chem. 15 (2007) 3756
10. Gibaldi M., and Perrier D. Pharmacokinetics, vol. 15 (1982), Marcel Dekker, New York
11. Goodman L.S., Limbird L.E., Milinoff P.B., Ruddon R.W., and Gilman A.G. Goodman & Gilman's. The Pharmacological Basis of Therapeutics (1996), McGraw-Hill, New York
12. Gramatica P., Giani E., and Papa E. Statistical external validation and consensus modeling: a QSPR case study for Koc prediction. J. Mol. Graph. Model 25 (2007) 755
13. Hellgren U., Kihamia C.M., Bergqvist Y., Lebbad M., Premji Z., and Rombo L. Standard and reduced doses of sulfadoxine-pyrimethamine for treatment of Plasmodium falciparum in Tanzania, with determination of drug concentrations and susceptibility in vitro. Trans. R. Soc. Trop. Med. Hyg. 84 (1990) 469
14. Ito K., and Houston J.B. Comparison of the use of liver models for predicting drug clearance using in vitro kinetic data from hepatic microsomes and isolated hepatocytes. Pharm. Res. 21 (2004) 785
15. Jarnberg J., and Johanson G. Physiologically based modeling of 1,2,4-trimethylbenzene inhalation toxicokinetics. Toxicol. Appl. Pharmacol. 155 (1999) 203
16. Karanam B.V., Miller R.R., Colletti A., Montgomery T., Carey K.D., Hawkins T., Tang Y.S., Lavin M., Stearns R.A., Chiu S.H.L., and Vincent S.H. Disposition of L-732,531, a potent immunosuppressant, in rats and baboons. Drug Metab. Dispos. 26 (1998) 949
17. Kratochwil N.A., Huber W., Muller F., Kansy M., and Gerber P.R. Predicting plasma protein binding of drugs-revisited. Curr. Opin. Drug Discov. Dev. 7 (2004) 507
18. La Rosa C., Morgan D.J., and Mather L.E. Pethidine binding in whole blood: methodology and clinical significance. Br. J. Clin. Pharmacol. 17 (1984) 405
19. Levitt D.G. PKQuest: volatile solutes-application to enflurane, nitrous oxide, halothane, methoxyflurane and toluene pharmacokinetics. BMC Anesthesiol. 2 (2002) 5
20. Machinist J.M., Kukulka M.J., and Bopp B.A. In vitro plasma protein binding of zileuton and its N-dehydroxylated metabolite. Clin. Pharmacokinet. 29 Suppl. 2 (1995) 34
21. Mannens G., Meuldermans W., Snoeck E., and Heykants J. Plasma protein binding of risperidone and its distribution in blood. Psychopharmacology (Berl) 114 (1994) 566
22. Mannhold, R., Poda, G.I., Ostermann, C., Tetko, I.V., 2008. Calculation of molecular lipophilicity: state-of-the-art and comparison of log P methods on more than 96,000 compounds. J. Pharm. Sci., in press, doi:10.1002/jps.21494.
23. Matsushima H., Kamimura H., Soeishi Y., Watanabe T., Higuchi S., and Tsunoo M. Pharmacokinetics and plasma protein binding of tamsulosin hydrochloride in rats, dogs, and humans. Drug Metab. Dispos. 26 (1998) 240
24. McGinnity D.F., Soars M.G., Urbanowicz R.A., and Riley R.J. Evaluation of fresh and cryopreserved hepatocytes as in vitro drug metabolism tools for the prediction of metabolic clearance. Drug Metab. Dispos. 32 (2004) 1247
25. Meloun M., Bordovska S., and Galla L. The thermodynamic dissociation constants of four non-steroidal anti-inflammatory drugs by the least-squares nonlinear regression of multiwavelength spectrophotometric pH-titration data. J. Pharm. Biomed. Anal. 45 (2007) 552
26. Meuldermans W., Van Houdt J., Mostmans E., Knaeps F., Verluyten W., and Heykants J. Plasma protein binding of ketanserin and its distribution in blood. Arzneimittelforschung 38 (1988) 794
27. Mihaly G.W., Ward S.A., Edwards G., Nicholl D.D., Orme M.L., and Breckenridge A.M. Pharmacokinetics of primaquine in man. I. Studies of the absolute bioavailability and effects of dose size. Br. J. Clin. Pharmacol. 19 (1985) 745
28. Obach R.S. Prediction of human clearance of twenty-nine drugs from hepatic microsomal intrinsic clearance data: an examination of in vitro half-life approach and nonspecific binding to microsomes. Drug Metab. Dispos. 27 (1999) 1350
29. Owens S.M., Mayersohn M., and Woodworth J.R. Phencyclidine blood protein binding: influence of protein, pH and species. J. Pharmacol. Exp. Ther. 226 (1983) 656
30. Parrott N., Paquereau N., Coassolo P., and Lave T. An evaluation of the utility of physiologically based models of pharmacokinetics in early drug discovery. J. Pharm. Sci. 94 (2005) 2327
31. Petrauskas A., Japertas R., Didziapetris R., and Lanevskij K. Modeling plasma protein binding and volume of distribution. Proceedings of the AAPS Annual Meeting and Exposition. San Antonio, USA (2006)
32. Poulin P., and Theil F.P. A priori prediction of tissue: plasma partition coefficients of drugs to facilitate the use of physiologically based pharmacokinetic models in drug discovery. J. Pharm. Sci. 89 (2000) 16
33. Poulin P., and Theil F.P. Prediction of pharmacokinetics prior to in vivo studies. 1. Mechanism-based prediction of volume of distribution. J. Pharm. Sci. 91 (2002) 129
34. Poulin P., and Theil F.P. Prediction of pharmacokinetics prior to in vivo studies. II. Generic physiologically based pharmacokinetic models of drug disposition. J. Pharm. Sci. 91 (2002) 1358
35. Pritchard J.F., McKown L.A., Dvorchik B.H., and O'Neill P.J. Plasma protein binding of bepridil. J. Clin. Pharmacol. 25 (1985) 347
36. Riley R.J., McGinnity D.F., and Austin R.P. A unified model for predicting human hepatic, metabolic clearance from in vitro intrinsic clearance data in hepatocytes and microsomes. Drug Metab. Dispos. 33 (2005) 1304
37. Rodgers T., Leahy D., and Rowland M. Physiologically based pharmacokinetic modeling 1: predicting the tissue distribution of moderate-to-strong bases. J. Pharm. Sci. 94 (2005) 1259
38. Rodgers T., Leahy D., and Rowland M. Tissue distribution of basic drugs: accounting for enantiomeric, compound and regional differences amongst beta-blocking drugs in rat. J. Pharm. Sci. 94 (2005) 1237
39. Rodgers T., and Rowland M. Physiologically based pharmacokinetic modelling 2: predicting the tissue distribution of acids, very weak bases, neutrals and zwitterions. J. Pharm. Sci. 95 (2006) 1238
40. Rollins D.E., Alván G., Bertilsson L., Gillette J.R., Mellström B., Sjöqvist F., and Träskman L. Interindividual differences in amitriptyline demethylation. Clin. Pharmacol. Ther. 28 (1980) 121-129
41. Saiakhov R.D., Stefan L.R., and Klopman G. Multiple computer-automated structure evaluation model of the plasma protein binding affinity of diverse drugs. Perspect. Drug Discov. Des. 19 (2000) 133
42. Shibata Y., Takahashi H., Chiba M., and Ishii Y. Prediction of hepatic clearance and availability by cryopreserved human hepatocytes: an application of serum incubation method. Drug Metab. Dispos. 30 (2002) 892
43. Stoltz R., Parisi S., Shah A., and Macciocchi A. Pharmacokinetics, metabolism and excretion of intravenous [l4C]-palonosetron in healthy human volunteers. Biopharm. Drug Dispos. 25 (2004) 329
44. Sutherland J.J., O'Brien L.A., and Weaver D.F. A comparison of methods for modeling quantitative structure-activity relationships. J. Med. Chem. 47 (2004) 5541
45. Szakacs T., Veres Z., and Vereczkey L. In vitro-in vivo correlation of the pharmacokinetics of vinpocetine. Pol. J. Pharmacol. 53 (2001) 623
46. Tetko I.V., and Bruneau P. Application of ALOGPS to predict 1-octanol/water distribution coefficients, log P, and log D, of AstraZeneca in-house database. J. Pharm. Sci. 93 (2004) 3103
47. Tetko I.V., Gasteiger J., Todeschini R., Mauri A., Livingstone D., Ertl P., Palyulin V.A., Radchenko E.V., Zefirov N.S., Makarenko A.S., Tanchuk V.Y., and Prokopenko V.V. Virtual computational chemistry laboratory-design and description. J. Comput. Aided Mol. Des. 19 (2005) 453
48. Tetko I.V., Tanchuk V.Y., Kasheva T.N., and Villa A.E. Estimation of aqueous solubility of chemical compounds using E-state indices. J. Chem. Inform. Comput. Sci. 41 (2001) 1488
49. Theil F.P., Guentert T.W., Haddad S., and Poulin P. Utility of physiologically based pharmacokinetic models to drug development and rational drug discovery candidate selection. Toxicol. Lett. 138 (2003) 29
50. Theisohn M., and Heimann G. Disposition of the antiepileptic oxcarbazepine and its metabolites in healthy volunteers. Eur. J. Clin. Pharmacol. 22 (1982) 545
51. Todeschini R., and Consonni V. Handbook of Molecular Descriptors vol. 11 (2000), Wiley-VCH, Weinheim
52. Votano J.R., Parham M., Hall L.H., Kier L.B., and Hall L.M. Prediction of aqueous solubility based on large datasets using several QSPR models utilizing topological structure representation. Chem. Biodivers. 1 (2004) 1829
53. Winstanley P., Edwards G., Orme M., and Breckenridge A. The disposition of amodiaquine in man after oral administration. Br. J. Clin. Pharmacol. 23 (1987) 1
54. Wold S., Sjostrom M., and Eriksson L. PLS-regression: a basic tool of chemometrics. Chemometr. Intell. Lab. Syst. 58 (2001) 109
55. Yamamoto T., Itoga H., Kohno Y., Nagata K., and Yamazoe Y. Prediction of oral clearance from in vitro metabolic data using recombinant CYPs: comparison among well-stirred, parallel-tube, distributed and dispersion models. Xenobiotica 35 (2005) 627
56. Yeganeh M.H., and McLachlan A.J. In-vitro distribution of terbinafine in rat and human blood. J. Pharm. Pharmacol. 54 (2002) 277
57. Zahir H., McCaughan G., Gleeson M., Nand R.A., and McLachlan A.J. Factors affecting variability in distribution of tacrolimus in liver transplant recipients. Br. J. Clin. Pharmacol. 57 (2004) 298