Application of molecular dynamics simulation to predict the compatability between water-insoluble drugs and self-associating poly(ethylene oxide)-b-poly(ε-caprolactone) block copolymers

Biomacromolecules

Volumn 9, Issue 11, 2008, Pages 3014-3023

  Patel, Sarthak ^a   Lavasanifar, Afsaneh ^a   Choi, Phillip ^a  

^a UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

BLOCK COPOLYMERS; CARBOXYLIC ACIDS; COLLOIDS; COPOLYMERIZATION; COPOLYMERS; DRUG PRODUCTS; ETHYLENE; MOLECULAR DYNAMICS; POLYETHYLENE OXIDES; POLYMERS; QUANTUM CHEMISTRY; SOLUBILITY; TERNARY SYSTEMS;

CAPROLACTONE; COMPATABILITY; DRUG SOLUBILIZATIONS; EXPERIMENTAL OBSERVATIONS; FENOFIBRATE; GROUP CONTRIBUTIONS; HUGGINS INTERACTION PARAMETERS; INSOLUBLE DRUGS; MD SIMULATIONS; MOLECULAR DYNAMICS SIMULATIONS; NIMODIPINE; POLY(ETHYLENE OXIDE); SOLUBILITY DATUMS; SOLUBILITY PREDICTIONS;

DYNAMICS;

COPOLYMER; FENOFIBRATE; MACROGOL DERIVATIVE; NIMODIPINE; POLYETHYLENE GLYCOL BLOCK POLYCAPROLACTONE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CHEMICAL PARAMETERS; COMPUTER SIMULATION; CONTROLLED STUDY; DENSITY; DRUG SOLUBILITY; FLORY HUGGINS INTERACTION PARAMETER; HYDROPHILICITY; HYDROPHOBICITY; MICELLIZATION; MOLECULAR DYNAMICS; MOLECULAR WEIGHT; PRIORITY JOURNAL; TORSION;

COMPUTER SIMULATION; KINETICS; LACTONES; MOTION; PHARMACEUTICAL PREPARATIONS; POLYETHYLENE GLYCOLS; SOLUBILITY;

EID: 57049099238     PISSN: 15257797     EISSN: None     Source Type: Journal    
DOI: 10.1021/bm800320z     Document Type: Article

References (30)

1. Liu, J.; Xiao, Y.; Allen, C. J. Pharm. Sci. 2004, 93, 132-143.
2. Liu, J.; Lee, H.; Allen, C. Curr. Pharm. Des. 2006, 12, 4685-4701.
3. Kwon, G. S. Crit. Rev. Ther. Drug Carrier Syst. 2003, 20, 357-403.
4. Allen, C.; Maysinger, D.; Eisenberg, A. Colloids Surf., B 1999, 16, 3-27.
5. Choucair, A.; Eisenberg, A. J. Am. Chem. Soc. 2003, 125, 11993-2000.
6. Nagarajan, R.; Barry, M.; Ruckenstein, E. Langmuir 1986, 2, 210-215.
7. van Krevelen, D. W. Properties of Polymers: Their Correlation with Chemical Structure, Their Numerical Estimation and Prediction From Additive Group Contributions, 3rd ed.; Elsevier: New York, 1990; pp 189-224.
8. Fedors, R. F. Polym. Eng. Sci. 1974, 14, 147-154.
9. Kavassalis, T. A.; Choi, P.; Rudin, A. Mol. Simul. 1993, 11, 229-241.
10. Forrest, M. L.; Zhao, A.; Won, C.; Malick, A. W.; Kwon, G. S. J. Controlled Release 2006, 116, 139-149.
11. Jette, K. K.; Law, D.; Schmitt, E. E.; Kwon, G. S. Pharm. Res. 2004, 21, 114-119.
12. Ge, H.; Hu, Y.; Jaing, X.; Cheng, D.; Yuan, Y.; Bi, H.; Yang, C. J. Pharm. Sci. 2002, 91, 1463-1473.
13. Kavassalis, T. A.; Choi, P.; Rudin, A. In Molecular Simulation and Industrial Applications: Methods, Examples, and Prospects; Gubbins, K. E., Quirke, N., Eds.; Gordon and Breach: Amsterdam, 1996; pp 315-329.
14. Choi, P.; Kavassalis, T. A.; Rudin, A. Ind. Eng. Chem. Res. 1994, 33, 3154-3159.
15. Choi, P.; Kavassalis, T. A.; Rudin, A. J. Colloid Interface Sci. 1992, 150, 386-393.
16. Huynh, L.; Grant, J.; Leroux, J. C.; Delmas, P.; Allen, C. Pharm. Res. 2008, 25, 147-157.
17. Sun, H. J. Phys. Chem. B 1998, 102, 7338-7364.
18. Sagui, C.; Darden, T. A. Annu. Rev. Biophys. Biomol. Struct. 1999, 28, 155-179.
19. Theodorou, D.; Suter, U. Macromolecules 1986, 19, 139-154.
20. Nose, S. J. Chem. Phys. 1984, 81, 511-519.
21. Andersen, H. C. J. Chem. Phys. 1980, 72, 2384-2393.
22. Flory, P. J. Macromolecules. 1974, 7, 381-392.
23. Mattice, W. L.; Suter, U. W. Conformational Theory of Large Molecules: The Rotational Isomeric State Model in Macromolecular Systems; J. Wiley: New York, 1994.
24. Flory, P. J. J. Chem. Phys. 1949, 17, 303-310.
25. Flory, P. J. Statistical Mechanics of Chain Molecules; Hanser: New York, 1989.
26. Rigby, D. Fluid Phase Equilib. 2004, 217, 77-87.
27. Gadelle, F.; Koros, W. J.; Schechter, R. S. Macromolecules 1995, 28, 4883-4892.
28. Aliabadi, H. M.; Elhasi, S.; Mahmud, A.; Gulamhusein, R.; Mahdipoor, P.; Lavasanifar, A. Int. J. Pharm. 2007, 329, 158-165.
29. Kohori, F.; Yokoyama, M.; Sakai, K.; Okano, T. J. Controlled Release 2002, 78, 155-163.
30. Fournier, E.; Dufresne, M. H.; Smith, D. C.; Ranger, M.; Leroux, J. C. Pharm. Res. 2004, 21, 962-968.