Virtual screening, molecular interaction field, molecular dynamics, docking, density functional, and admet properties of novel ache inhibitors in alzheimer's disease

Journal of Biomolecular Structure and Dynamics

Volumn 24, Issue 6, 2007, Pages 515-523

  da Silva, Carlos H T P ^a   Carvalho, Ivone ^a   Taft, C A ^b  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b CENTRO BRASILEIRO DE PESQUISAS FÍSICAS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

2 [1 (4 AMINOBENZYL) 3 (3 HYDROXYBENZYL)PIPERIDIN 4 YLMETHYL] 5,6 DIMETHOXYINDAN 1 ONE; 2 [1 (4 AMINOBENZYL)PIPERIDIN 4 YLMETHYL] 5,6 DIMETHOXY INDAN 1 ONE; 7 CHLORO 4 (3,5 DICHLOROBENZOYL) 5 PHENYL 1,3,4,5 TETRAHYDROBENZO[E][1,4]DIAZEPIN 2 ONE; AMINOQUINOLINE DERIVATIVE; CHOLINESTERASE INHIBITOR; DONEPEZIL; TACRINE; UNCLASSIFIED DRUG;

ALZHEIMER DISEASE; ARTICLE; COMPUTER AIDED DESIGN; DENSITY FUNCTIONAL THEORY; DRUG ABSORPTION; DRUG DISTRIBUTION; DRUG EXCRETION; DRUG METABOLISM; DRUG SCREENING; DRUG TRANSFORMATION; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PRIORITY JOURNAL; SOLVATION;

EID: 34250791248     PISSN: 07391102     EISSN: 15380254     Source Type: Journal    
DOI: 10.1080/07391102.2007.10507140     Document Type: Article

References (31)

1. Silva, C. H.T. P., Carvalho, I., and Taft, C. A., 2005. J. Comput-Aided Mol Design, 19:83–92.
2. Silva, C. H.T. P., and Taft, C. A., 2004. J Biomol Struct Dyn, 22:59–63.
3. Silva, C. H.T. P., Almeida, P., and Taft, C. A., 2004. J Mol Model, 10:38–43.
4. Silva, C. H.T. P., Sanches, S. M., and Taft, C. A., 2004. J Mol Graphics Model, 23:89–97.
5. Pavão, A. C., Taft, C. A., Guimarães, T. C. F., Leão, M. B. C., Mohallem, J. R., and Lester, W. A., Jr. 2001. J Phys Chem A, 105:5–11.
6. Martins, J. B. L., Perez, M. A., Longo, E., Taft, C. A., Arissawa, M., Stamato, F. G. L., and Tostes, J. G. R., 2002. Int J Quant Chem, 90:575–586.
7. Martins, J. B. L., Taft, C. A., Perez, M. A., Stamato, F. M. L., and Longo, E., 1998. Int J Quant Chem, 69:117–128.
8. Mitchell, J. C., Shahbaz, S., and Ten Eyck, L. F., 2004. Molecular Simulation, 30:97–106.
9. Ul-haq, Z., Wellenzohm, B., Liedl, K. R., and Rode, B. M., 2003. J Med Chem, 46:5087–5090.
10. Dimoglo, A. S., Shvets, N. M., Tetko, I. V., and Livingstone, D. J., 2001. Quantitative Structure-Activity Relationships, 20:31–45.
11. Sippl, W., Contreras, J. M., Parrot, I., Rival, Y. M., and Wermuth, G. G., 2001. J Computer-Aided Molecular Design, 15:395–410.
12. Carvalho, I., Pupo, M. T., Borges, A. D. L., and Bernardes, L. S. C., 2003. QuímNova, 26:428–438.
13. Kawakami, Y., Inoue, A. T., Kawai, T., Wakita, T. M., Sugimoto, H., and Hopfinger, A. J., 1996. Bioorg. Med. Chem., 4:1429–1446.
14. Reichman, W. E., 2003. Annals of General Hospital Psychiatry, 2:1–14.
15. Shintani, E. Y., Uchida, K. M., and Kathryn, M., 1997. American Journal of Health-System Pharmacy, 54:2805–2810.
16. Dvir, H., Jiang, H. L., Wong, D. M., Harel, M., Chetrit, M., Jin, G. Y., Tang, X. C., Silman, I., Bai, D. L., and Sussman, J. L., 2002. Biochemistry, 41:10810–10818.
17. Doucet-Personeni, C., Bentley, P. D., Fletcher, R. J., Kinkaid Kryger, A. G., Pirard, B., Taylor, R., Taylor, J., Viner, R., Silman, I., Sussman, J. L., Greenblatt, H. M., and Lewis, T. A., 2001. J Med Chem, 44:3203–3215.
18. Bencharit, S., Morton, C. L., Hyatt, S. L., Kuhn, P., Danks, P. M. K., Potter, P. M., and Redin, M. R., 2003. Chem Biol, 20:341–349.
19. Harel, M., Schalk, I., Ehret-Sabattier, L., Bouet, F., Goeldner, M., Hirth, C., Arelsen, P., Silman, I., and Sussman, J., 1993. Proc Nat Acad Sci USA, 30:9031–9035.
20. Doctor, B. P., Taylor, P., Quinn, D. M., Rotundo, R. L., and Gentry, M. K., 1998. Proeedings of the Sixth International Meeting on Cholinesterases. Jolla, California, New York:Plenum Press.
21. Greenblatt, H. M., Kryger, G., Lewis, T. I., Silman, J., and Sussman, L., 1999. FEBS Lett, 463:321–326.
22. Insight II 2005. Accelrys. San Diego, CA
23. DS ViewerPro 2005. San Diego, CA:Accelrys.
24. DEREK and METEOR 8.0 2004. Leeds, UK:LHASA Limited.
25. Verdonk, M. L., Cole, J. C., Hartshorn, M. J., Mulrray, C. W., and Taylor, R. D., 2003. Proteins, 52:609–623.
26. Gelpi, J. L., Kalko, S. G., Barril, X., Cirera, J., de la Cruz, X., Luque, F. J., and Orozco, M., 1991. Proteins, 45:110
27. Fradera, X., de la Cruz, X., Silva, C. H. T. P., Gelpi, J. L., Luque, F. S., and Orozco, M., 2002. Bioinfor-matics, 18:939
28. Blanco, M., 1991. J Comp Chem, 12:237
29. Lipinski, C. A., Lombardo, F., Dominy, B. W., and Feeney, P. J., 1997. Adv Drug Deliv Rev, 23:3–25.
30. Barnham, K. J., Masters, C. L., and Bush, A. I., 2004. Nature Rev Drug Discovery, 3:205–214.
31. Bar-On, P., Millard, C. B., Dvir, A., Enz, J. L., Sussman, I., and Sulman, K., 2002. Biochemistry, 4:3555–3564.