Integration of physicochemical and pharmacokinetic parameters in lead optimization: A physiological pharmacokinetic model based approach

Current Drug Discovery Technologies

Volumn 7, Issue 3, 2010, Pages 143-153

  Benjamin, Biju ^a,b   Barman, Tarani Kanta ^a   Chaira, Tridib ^a   Paliwal, Jyoti K ^a  

^a RANBAXY RESEARCH LABORATORIES   (India)

^b Vanthys Pharmaceutical Development   (India)

Author keywords

Absorption; Clearance; Integration; Optimization; Pharmacokinetics; Physiological pharmacokinetic modeling; Tissue partitioning

Indexed keywords

DRUG; NEW CHEMICAL ENTITIES; UNCLASSIFIED DRUG;

DISPERSION; DOSE RESPONSE; DRUG ABSORPTION; DRUG DISTRIBUTION; DRUG SOLUBILITY; DRUG STABILITY; FIRST PASS EFFECT; GASTROINTESTINAL ABSORPTION; HUMAN; HYDROGEN BOND; IN VIVO STUDY; METABOLIC CLEARANCE RATE; NONHUMAN; ORAL DRUG ADMINISTRATION; PH; PHARMACOKINETICS; PHYSICOCHEMICAL MODEL; PRIORITY JOURNAL; PROTEIN BINDING; REVIEW; TISSUE DISTRIBUTION; TISSUE PERFUSION; TREATMENT RESPONSE;

EID: 78649666108     PISSN: 15701638     EISSN: None     Source Type: Journal    
DOI: 10.2174/157016310793180558     Document Type: Review

References (39)

1. Obach RS, Baxter JG, Liston TE, et al. The prediction of human pharmacokinetic parameters from preclinical and in vitro metabolism data. J Pharmacol Exp Ther 1997; 283: 46-58.
2. Teorell T. Kinetics of distribution of substances administered to the body. Arch Int Pharm Ther 1937; 57: 205-40.
3. Snyder WS, Cook MJ, Nasser ES, Karhausen LR, Howells GP, Tipton IH, Eds. Report of the task group in reference on man New York: Pergamon 1975.
4. Guyton AC, Hall JE. Text book of medical physiology. 9th Ed. Philadelphia: W.B. Saunders 1996.
5. Kararli TT. Gastrointestinal absorption of drugs. Crit Rev Ther Drug Carrier Syst 1989; 6: 39-86.
6. Parsons RL. Drug Absorption in gastrointestinal disease with particular reference to malabsorption syndrimes. Clin Pharmacokinet 1977; 2: 45-60.
7. International Commission on Radiological Proection Task Group on Reference Man: Report of The Task Group on Reference Man. New York 1992.
8. Hebel R, Stromberg MW. Anatomy and embryology of laboratory rats Worthsee: Biomed 1986.
9. Willmann S, Schmitt W, Keldenich J, Lippert J, Dressman JB. A physiological model for the estmation of fraction dose absorbed in humans. J Med Chem 2004; 47: 4022-31.
10. Malagelada JR, Robertson JS, Brown ML, et al. Intestinal transit of solid and liquid components of a meal in health. Gastroenterol 1984; 87: 1255-63.
11. Granger DN, Barrowman JA, Kvietys PR. Clinical Gastrointestinal Physiology Philadelphia: W B Saunders 1985.
12. Davis SS, Hardy JG, Fara JW. Transit of pharmaceutical dosage forms through the small intestine. Gut 1986; 27: 886-92.
13. Avdeef A. Physicochemical profiling (solubility, permeability and charged state). Curr Top Med Chem 2001; 1: 277-351.
14. Thomas S, Brightman F, Gill H, Lee S, Pufong B. Simulation moelling of human intestinal absortion using Caco-2 permeability and kinetic solutbility data for earlu drug discovery. J Pharm Sci 2008; 97: 4557-74.
15. Perrin DD, Dempsey B, Serjeant EP. pKa prediction for organic acids and bases London: Chapman and Hall 1981.
16. Albert A, Serjeant Ep. The determination of ionisation constants. 3rd ed. London: Chapman and Hall 1984.
17. Johnson KC, Swindell AC. Guidance in the setting of drug particle size specifications to minimize variabilty in absorption. Pharm Res 1996; 13: 1795-8.
18. Hilgers AR, Smith DP, Biermacher JJ, et al. Predicting oral absorption of drugs; A case study with a novel class of antimicrobial agents. Pharm Res 2003; 20: 1149-55.
19. Yuasa H. Science for evaluation and improvement of drug bioavailability. Sugiyama Y, Gendaiiryosha , Eds. Tokyo; 1998.
20. Amidon GL, Sinko PJ, Fliesher D. Estimating human oral fraction dose absorbed:A correlation using rat intestinal membrane permeability for passive and carrier mediated compounds. Pharm Res 1988; 10: 651-4.
21. Willman S, Schmitt W, Keldenich J, Dressman JB. A physiological model for simulating gastrointestinal flow and drug absorption in rats. Pharm Res 2003; 20: 1766-71.
22. Kimura KT, Higaki. Gastrointestinal transit and drug absorption. Biol Pharm Bull 2002; 2 149-64.
23. Usansky HH, Sinko PJ. Estimating human drug oral absorption kinetics from Caco-2 permeability using an absorption-disposition model: Model development and evaluation and derivation of analytical solutions for Ka and Fa. J Pharmcol Exp Therap 2005; 314: 391-9.
24. Rowland M, Tozer TN. Clinical Pharmacokientics. Concepts and applications. 3rd ed. Manchester: B.I.Waverly 1995.
25. Oie S, Tozer TN. Effect of altered plasma protein binding on apparent volume of distribution. J Pharm Sci 1979; 68: 1203-5.
26. Poulin P, Theil FP. A priori prediction of tissue : Plasma partition coefficients of drugs to facilitate the use of physiologically-based pharamcokinetic models in drug discovery. J Pharm Sci 2000; 89: 16-35.
27. Poulin P, Theil FP. Prediction of pharmacokinetics prior to in vivo studies. I. Mechanism-based prediction of volume of distribution. J Pharm Sci 2002; 91: 129-56.
28. Poulin P, Theil FP. Prediction of pharmacokinetics prior to in vivo studies.II. Generic physiologically based pharmacokinetic models of drug disposition. J Pharm Sci 2002; 91: 1358-70.
29. Leo A, Hansch C, Elkins D. Partition coefficients and their uses. J Chem Rev 1971; 71: 525-615.
30. Rodgers T, Leahy D, Roland M. Physiologically based pharmacokinetic modeling 1: Predicting the tissue distribution of moderate to strong bases. J Pharm Sci 2005; 94: 1259-76.
31. De Buck SS, Sinha VK, Fenu LA, Nijsen NJ, Mackie CE, Gilissen RAH. Prediction of human pharmacokinetics using physiologically based modeling: A retrospective analysis of 26 clinically tested drugs. Drug Metab Dispos 2007; 35: 1766-80.
32. Iwatsubo T, Hirota N, Ooie T, Suzuki H, Sugiyama Y. Prediciton of invivo drug disposition from in vitro data based on physilogical pharmacokinetics. Biopharm Drug Dispos 1996; 17: 273-310.
33. Austin RP, Barton P, Cockroft SL, Wenlock MC, Riley RJ. The influence of nonspecific microsomal binding on apparent intrinsic clearance and its prediction from physicochemical properties. Drug Metab Dispos 2002; 30: 1497-503.
34. Taylor PJ. Hydrophobic properties of Drugs in Comprehensive Medicinal Chemistry Hansch C, Sammes PG, Taylor JB, Eds. Oxford: Pergamon Press 1990.
35. Roberts MS, Rowland M. A dispersion model of hepatic elimination: 1. Formulation of the model and bolus considerations. J Pharmacokinet Biopharm 1986; 14: 227-60.
36. Levitt DG, Shnider TW. Human physiologically based pharmacokinetic model for propofol. BMC Anaesthesiol 2005; 5: 1471-2253.
37. Huang, Shiew-Mei. FDA. [Online].; 2010 [cited 2010 July 17. Available from: HYPERLINK http://www.fda.gov/downloads/- Drugs/DevelopmentApprovalProcess/ DevelopmentResources/Drug InteractionsLabeling/UCM205985.pdf http://www.fda.gov/downloads/Drugs/DevelopmentApprovalProce ss/ DevelopmentResources/DrugInteractionsLabeling/UCM205985. pdf
38. Poirier A, Funk C, Lave' T. Role of PBPK modeling in drug discovery: Opportunities and limitations. Proc Appl Math mech 2007; 7: 1121907-8.
39. Parrot N, Lave T. Applications of physiologically based absorption models in drug discovery and development. Mol Pharm 2008; 5: 760-75.