Solvent effects on the valence uv-vis absorption spectra of topotecan anticancer drug in aqueous solution at room temperature: A nanoseconds time-scale TD-DFT/MD computational study

Journal of Physical Chemistry B

Volumn 114, Issue 20, 2010, Pages 6770-6778

  Zazza, Costantino ^a   Coletta, Andrea ^b   Sanna, Nico ^a   Chillemi, Giovanni ^a   Mancini, Giordano ^a   Desideri, Alessandro ^b  

^a CASPUR   (Italy)

^b UNIVERSITY OF ROME TOR VERGATA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; COMPUTER CRIME; DENSITY FUNCTIONAL THEORY; HYDRATES; LIGHT ABSORPTION; MOLECULAR DYNAMICS; ULTRAVIOLET SPECTROSCOPY; WATER ABSORPTION;

ANTICANCER DRUG; AQUEOUS SOLUTIONS; BINARY COMPLEXES; CLASSICAL MOLECULAR DYNAMICS; COMPUTATIONAL PREDICTIONS; COMPUTATIONAL STUDIES; DIELECTRIC MEDIA; DILUTE AQUEOUS SOLUTION; DILUTE SOLUTION; ELECTRONIC EXCITATION; ELECTRONIC HAMILTONIAN; EXPLICIT SOLUTIONS; IN-SILICO; INTERMOLECULAR INTERACTIONS; LIQUID WATER; PHYSIOLOGICAL CONDITION; ROOM TEMPERATURE; SOLVENT EFFECTS; SPECTROSCOPIC FEATURES; SUPRAMOLECULAR INTERACTIONS; TEMPERATURE FLUCTUATION; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-SCALES; TOPOISOMERASES; TOPOTECAN; UV-VIS ABSORPTION SPECTRA;

DRUG INTERACTIONS;

EID: 77952730748     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp1015824     Document Type: Article

References (44)

1. Bailly, C. Crit. Rev. Oncology/Hematology 2003, 45, 91
2. Nagourney, R. A.; Sommers, B. L.; Harper, S. M.; Radecki, S.; Evans, S. S. Br. J. Cancer 2003, 89, 1789
3. Garcia-Carbonero, R.; Supka, J. G. Clin. Cancer Res. 2002, 8, 641
4. Wall, M. E.; Wani, M. C.; Cook, C. E.; Palmer, K. H.; Mcphail, A. T.; Sim, G. A. J. Am. Chem. Soc. 1966, 88, 3888
5. Pommier, Y. Nat. Rev. Cancer 2006, 6, 789
6. Pommier, Y.; Pourquier, P.; Fan, Y.; Strumberg, D. Biochim. Biophys. Acta (BBA): Gene Struct. Expression 1998, 1400, 83105
7. Pommier, Y.; Pourquier, P.; Urasaki, Y.; Wu, J.; Laco, G. S. Drug Resist. Updates 1999, 2, 307
8. Sirikantaramas, S.; Yamazaki, M.; Saito, K. Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 6782
9. Losasso, C.; Cretaio, E.; Fiorani, P.; D'Annessa, I.; Chillemi, G.; Benedetti, P. Nucleic Acids Res. 2008, 36, 5635
10. Siu, F. M.; Che, C. M. J. Am. Chem. Soc. 2008, 130, 17928
11. Bocian, W.; Kawêcki, R.; Bednarek, E.; Sitkowski, J.; Williamson, M. P.; Hansen, P. E.; Kozerski, L. Chem.-Eur. J. 2008, 14, 2788
12. Bruzzese, F.; Rocco, M.; Castelli, S.; Di Gennaro, E.; Desideri, A.; Budillon, A. Mol. Cancer Ther. 2009, 8, 3075
13. Chillemi, G.; Bruselles, A.; Fiorani, P.; Bueno, S.; Desideri, A. Nucleic Acids Res. 2007, 35, 3032
14. Fiorani, P.; Chillemi, G.; Losasso, C.; Castelli, S.; Desideri, A. Nucleic Acids Res. 2006, 34, 5093
15. Chillemi, G.; Coletta, A.; Mancini, G.; Sanna, N.; Desideri, A. Theor. Chem. Acc., DOI: 10.1007/s00214-009-0715-9.
16. Van der Merwe, M.; Bjornsti, M.-A. J. Biol. Chem. 2008, 283, 3305 and references cited therein
17. Strel'tsov, S. A.; Grokhovskii, S. L.; Kudelina, I. A.; Oleinikov, V. A.; Zhuze, A. L. Mol. Biol. 2001, 35, 432-441
18. Sanna, N.; Chillemi, G.; Grandi, A.; Castelli, S.; Desideri, A.; Barone, V. J. Am. Chem. Soc. 2005, 127, 15429
19. Sanna, N.; Chillemi, G.; Gontrani, L.; Grandi, A.; Mancini, G.; Castelli, S.; Zagotto, G.; Zazza, C.; Barone, V.; Desideri, A. J. Phys. Chem. B 2009, 113, 5369
20. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218
21. Elliot, P.; Furche, F.; Burke, K. Rev. Comput. Chem. 2009, 26, 91
22. Zazza, C.; Amadei, A.; Sanna, N.; Aschi, M. Chem. Commun. 2008, 29, 3399
23. Zazza, C.; Amadei, A.; Sanna, N.; Grandi, A.; Chillemi, G.; Di Nola, A.; D'Abramo, M.; Aschi, M. Phys. Chem. Chem. Phys. 2006, 8, 1385
24. Zazza, C.; Sanna, N. Phys. Chem. Chem. Phys. 2010, 12, 3859.
25. Zazza, C.; Mancini, G.; Amadei, A.; Sanna, N.; Aschi, M. Phys. Chem. Chem. Phys. 2010, 12, 4554.
26. Zazza, C.; Amadei, A.; Palma, A.; Sanna, N.; Tatoli, S.; Aschi, M. J. Phys. Chem. B 2008, 112, 3184
27. Zazza, C.; Palma, A.; Amadei, A.; Sanna, N.; Tatoli, S.; Aschi, M. Faraday Discuss. 2010, 145, 107-119
28. Aschi, M.; Zazza, C.; Spezia, R.; Bossa, C.; Di Nola, A.; Paci, M.; Amadei, A. J. Comput. Chem. 2004, 25, 974
29. Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995
30. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999
31. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
32. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785
33. Frisch, M. J.; et al. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2003.
34. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926
35. Van Gunsteren, W. F.; Billeter, S. R.; Eising, A. A.; Hunemberger, P. H.; Kruger, P.; Mark, A. E.; Scott, V. R. P.; Tironi, I. G. Biomolecular Simulation: The GROMOS96 Manual and User Guide; Hochschlverlag AG an der ETH Zurich: Zurich, 1996.
36. Van der Spoel, D.; Van Buren, A. R.; Apol, E.; Meulenho, P. J.; Tieleman, D. P.; Sijbers, A. L. T. M.; Van Drunen, R.; Berendsen, H. J. C. Gromacs User Manual version 1.3, 1996.
37. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Kollman, P. A. J. Am. Chem. Soc. 1993, 115, 9620
38. Berendsen, H. J. C.; Postma, J. P. M.; Van Gunsteren, W. F.; Di Nola, A. J. Chem. Phys. 1984, 81, 3684
39. Hess, B.; Bekker, H.; Berendsen, H. J. C.; Frajie, J. G. E. M. J. Comput. Chem. 1997, 18, 1463
40. Darden, T. A.; York, D. M.; Pedersen, L. G. J. Chem. Phys. 1993, 98, 10089
41. Lindhal, E.; Hess, B.; Van der Spoel, D. J. Mol. Model. 2001, 7, 306. See also http://www.gromacs.org/
42. DALTON, A molecular electronic structure program, Release 2.0; see http://www.kjemi.uio.no/software/dalton/dalton.html.
43. Aschi, M.; Fontana, A.; Di Meo, E. M.; Zazza, C.; Amadei, A. J. Phys. Chem. B 2010, 114, 1915
44. Pèrez, P.; Fuentealba, P.; Canuto, S.; Coutinho, K. J. Phys. Chem. B 2009, 113, 4314