Structure-Based Prediction of Anti-infective Drug Concentrations in the Human Lung Epithelial Lining Fluid

Pharmaceutical Research

Volumn 33, Issue 4, 2016, Pages 856-867

  Välitalo, Pyry A J ^a   Griffioen, Koen ^a   Rizk, Matthew L ^b   Visser, Sandra A G ^b   Danhof, Meindert ^a   Rao, Gaori ^c   Van Der Graaf, Piet H ^a   Van Hasselt, J G Coen ^a  

^a LEIDEN UNIVERSITY   (Netherlands)

^b MERCK RESEARCH LABORATORIES   (United States)

^c UNIVERSITY AT BUFFALO   (United States)

Author keywords

antibiotics; elastic net; epithelial lining fluid; lung infection; machine learning; modeling; pharmacokinetics; pneumonia

Indexed keywords

AMOXICILLIN; ANTIBIOTIC AGENT; BIAPENEM; CEFDINIR; CEFDITOREN; CEFEPIME; CEFPIROME; CEFPODOXIME PROXETIL; CEFTAZIDIME; CEFTIBUTEN; CEFTOBIPROLE; CEFUROXIME AXETIL; CIPROFLOXACIN; CLAVULANIC ACID; CLINAFLOXACIN; ERTAPENEM; GARENOXACIN; GATIFLOXACIN; GENTAMICIN; ICLAPRIM; ITRACONAZOLE; LEVOFLOXACIN; LOMEFLOXACIN; MEROPENEM; NETILMICIN; PIPERACILLIN; TAZOBACTAM; TOBRAMYCIN; UNINDEXED DRUG; VORICONAZOLE; ANTIINFECTIVE AGENT;

ARTICLE; CHEMICAL STRUCTURE; DRUG BLOOD LEVEL; ELASTIC TISSUE; EPITHELIAL LINING FLUID; EPITHELIAL LINING FLUID PLASMA CONCENTRATION RATIO; HUMAN; LIMIT OF QUANTITATION; LIPOPHILICITY; LUNG INFECTION; MOLECULAR SIZE; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION; STEADY STATE; BIOLOGICAL MODEL; BLOOD; BRONCHOALVEOLAR LAVAGE FLUID; CHEMISTRY; COMPUTER SIMULATION; LUNG; MACHINE LEARNING; METABOLISM; PNEUMONIA; RESPIRATORY MUCOSA;

ANTI-BACTERIAL AGENTS; BRONCHOALVEOLAR LAVAGE FLUID; COMPUTER SIMULATION; HUMANS; LUNG; MACHINE LEARNING; MODELS, BIOLOGICAL; PNEUMONIA; RESPIRATORY MUCOSA;

EID: 84960343266     PISSN: 07248741     EISSN: 1573904X     Source Type: Journal    
DOI: 10.1007/s11095-015-1832-x     Document Type: Article

References (35)

1. Melsen WG, Rovers MM, Koeman M, Bonten MJM. Estimating the attributable mortality of ventilator-associated pneumonia from randomized prevention studies. Crit. Care Med. 2011. p. 1.
2. Mouton JW, Theuretzbacher U, Craig WA, Tulkens PM, Derendorf H, Cars O. Tissue concentrations: do we ever learn? J Antimicrob Chemother. 2008;61:235-7.
3. Dagan R. Evidence to support the rationale that bacterial eradication in respiratory tract infection is an important aim of antimicrobial therapy. J Antimicrob Chemother. 2001;47:129-40.
4. Liu P, Derendorf H. Antimicrobial tissue concentrations. Infect Dis Clin North Am. 2003;17:599-613.
5. Cheek JM, Kim KJ, Crandall ED. Tight monolayers of rat alveolar epithelial cells: bioelectric properties and active sodium transport. Am J Physiol. 1989;256:C688-93.
6. Forbes B, Ehrhardt C. Human respiratory epithelial cell culture for drug delivery applications. Eur J Pharm Biopharm. 2005;60:193-205.
7. Kiem S, Schentag JJ. Interpretation of antibiotic concentration ratios measured in epithelial lining fluid. Antimicrob Agents Chemother. 2008;52:24-36.
8. Rodvold KA, George JM, Yoo L. Penetration of anti-infective agents into pulmonary epithelial lining fluid: focus on antibacterial agents. Clin Pharmacokinet. 2011;50:637-64.
9. Rennard SI, Basset G, Lecossier D, O'Donnell KM, Pinkston P, Martin PG, et al. Estimation of volume of epithelial lining fluid recovered by lavage using urea as marker of dilution. J Appl Physiol. 1986;60:532-8.
10. Boselli E, Breilh D, Djabarouti S, Guillaume C, Rimmelé T, Gordien J-B, et al. Reliability of mini-bronchoalveolar lavage for the measurement of epithelial lining fluid concentrations of tobramycin in critically ill patients. Intensive Care Med. 2007;33:1519-23.
11. Yamazaki K, Ogura S, Ishizaka A, Oh-hara T, Nishimura M. Bronchoscopic microsampling method for measuring drug concentration in epithelial lining fluid. Am J Respir Crit Care Med. 2003;168:1304-7.
12. Poulin P, Theil FP. 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. 2000;89:16-35.
13. Zhao YH, Abraham MH, Ibrahim A, Fish PV, Cole S, Lewis ML, et al. Predicting penetration across the blood-brain barrier from simple descriptors and fragmentation schemes. J Chem Inf Model. 2007;47:170-5.
14. Rodgers T, Leahy D, Rowland M. Physiologically based pharmacokinetic modeling 1: predicting the tissue distribution of moderate-to-strong bases. J Pharm Sci. 2005;94:1259-76.
15. Rodgers T, Rowland M. Physiologically based pharmacokinetic modelling 2: predicting the tissue distribution of acids, very weak bases, neutrals and zwitterions. J Pharm Sci. 2006;95:1238-57.
16. Luco JM. 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 Comput Sci. 1999;39:396-404.
17. Golmohammadi H, Dashtbozorgi Z, Acree WE. Quantitative structure-activity relationship prediction of blood-to-brain partitioning behavior using support vector machine. Eur J Pharm Sci. 2012;47:421-9.
18. Bujak R, Struck-Lewicka W, Kaliszan M, Kaliszan R, Markuszewski MJ. Blood-brain barrier permeability mechanisms in view of quantitative structure-activity relationships (QSAR). J Pharm Biomed Anal. 2015;108C:29-37.
19. Wang W, Kim MT, Sedykh A, Zhu H. Developing enhanced blood-brain barrier permeability models: integrating external bio-assay data in QSAR modeling. Pharm Res. 2015.
20. Hastie T, Tibshirani R, Friedman J. The elements of statistical learning the elements of statistical learningdata mining, inference, and prediction, Second Edition. Springer Ser Stat. 2009.
21. Rhee E, Jumes P, Rizk M, Gotfried M, Mangin E, Bi S, et al. Intrapulmonary pharmacokinetics of MK-7655, a novel β-lactamase inhibitor, dosed in combination with imipenem/cilastatin in healthy subjects. Intersci Conf Antimicrob Agents Chemother. 2013. p. A - 1028.
22. DrugBank [Internet]. Available from: http://www.drugbank.ca.
23. Grigg J, Kleinert S, Woods RL, Thomas CJ, Vervaart P, Wilkinson JL, et al. Alveolar epithelial lining fluid cellularity, protein and endothelin-1 in children with congenital heart disease. Eur Respir J. 1996;9:1381-8.
24. Guha R, Rojas-Chertó M. rcdk : integrating the CDK with R. Chem. Informatics Funct. R [Internet]. 2010;1-17. Available from: http://cran.r-project.org/web/packages/rcdk/vignettes/rcdk.pdf.
25. Guha R. Chemical Informatics Functionality in R. J. Stat. Softw. [Internet]. 2007;18:1-16. Available from: http://www.jstatsoft.org/v18/i05.
26. Steinbeck C, Han Y, Kuhn S, Horlacher O, Luttmann E, Willighagen E. The Chemistry Development Kit (CDK): an open-source Java library for chemo- and bioinformatics. J Chem Inf Comput Sci. 2003. p. 493-500.
27. Zou H, Hastie T. elasticnet: elastic-net for sparse estimation and sparse PCA [Internet]. 2012 [cited 2014 Dec 30]. p. Version 1.1. Available from: http://cran.r-project.org/web/packages/elasticnet/index.html.
28. Kuhn M. Building predictive models in R using the caret package. J Stat Softw. [Internet]. 2008;28:1-26. Available from: http://www.jstatsoft.org/v28/i05/.
29. Yap CW. PaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprints. J Comput Chem. [Internet]. 2011 [cited 2015 Oct 26];32:1466-74. Available from: http://www.ncbi.nlm.nih.gov/pubmed/21425294.
30. Funatsu Y, Hasegawa N, Fujiwara H, Namkoong H, Asami T, Tasaka S, et al. Pharmacokinetics of arbekacin in bronchial epithelial lining fluid of healthy volunteers. J Infect Chemother. 2014;20:607-11.
31. Tenero D, Bowers G, Rodvold KA, Patel A, Kurtinecz M, Dumont E, et al. Intrapulmonary pharmacokinetics of GSK2251052 in healthy volunteers. Antimicrob Agents Chemother. 2013;57:3334-9.
32. Housman ST, Pope JS, Russomanno J, Salerno E, Shore E, Kuti JL, et al. Pulmonary disposition of tedizolid following administration of once-daily oral 200-milligram tedizolid phosphate in healthy adult volunteers. Antimicrob Agents Chemother. 2012;56:2627-34.
33. Estrada E, Ramirez A. Edge adjacency relationships and molecular topographic descriptors. Definition and QSAR applications. J Chem Inf Comput Sci. 1996;36:837-43.
34. Clewe O, Karlsson MO, Simonsson USH. Evaluation of optimized bronchoalveolar lavage sampling designs for characterization of pulmonary drug distribution. J Pharmacokinet Pharmacodyn. 2015.
35. Lo YL, van Hasselt JGC, Heng SC, Lim CT, Lee TC, Charles BG. Population pharmacokinetics of vancomycin in premature malaysian neonates: identification of predictors for dosing determination. Antimicrob Agents Chemother. 2010;54:2626-32.