Molecular modeling, docking and ADMET studies applied to the design of a novel hybrid for treatment of Alzheimer's disease

Journal of Molecular Graphics and Modelling

Volumn 25, Issue 2, 2006, Pages 169-175

  da Silva, Carlos H T P ^a   Campo, Vanessa Leiria ^a   Carvalho, Ivone ^a   Taft, Carlton A ^b  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b CENTRO BRASILEIRO DE PESQUISAS FÍSICAS   (Brazil)

Author keywords

Acetylcholinesterase inhibitor; Alzheimer's disease; Docking; Molecular modeling

Indexed keywords

ACETYLCHOLINESTERASE INHIBITORS; ALZHEIMER'S DISEASE; MOLECULAR MODELING; SENILE PLAQUETS;

DRUG PRODUCTS; ENZYME INHIBITION; HYDROLYSIS; MOLECULAR STRUCTURE; NEUROLOGY; PATIENT TREATMENT; PROBABILITY DENSITY FUNCTION;

DISEASES;

ACETYLCHOLINE; ACETYLCHOLINESTERASE; CHOLINESTERASE; DONEPEZIL; TACRINE;

ALZHEIMER DISEASE; ARTICLE; CARCINOGENICITY; DENSITY FUNCTIONAL THEORY; DRUG ABSORPTION; DRUG BINDING SITE; DRUG EXCRETION; DRUG HALF LIFE; DRUG MECHANISM; DRUG METABOLISM; DRUG PROTEIN BINDING; DRUG STRUCTURE; DRUG TRANSFORMATION; ENZYME ACTIVE SITE; HYDROGEN BOND; MOLECULAR HYBRIDIZATION; MOLECULAR MODEL; MOLECULAR WEIGHT; NEPHROTOXICITY; PRIORITY JOURNAL; SKIN SENSITIZATION;

ACETYLCHOLINESTERASE; ALZHEIMER DISEASE; ANIMALS; CHOLINESTERASE INHIBITORS; DRUG DESIGN; HUMANS; INDANS; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PIPERIDINES; PROTEIN STRUCTURE, SECONDARY; TACRINE;

EID: 33646778226     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2005.12.002     Document Type: Article

References (25)

1. Silva C.H.T.P., Carvalho I., and Taft C.A. J. Comput. Aid. Mol. Des. 19 (2005) 83-92
2. In: Oprea T.I. (Ed). Chemoinformatics in Drug Discovery (2005), Wiley-VCH, Weinheim
3. Schneider G., and Fechner U. Nature 4 (2005) 649-663
4. Khandelwal A., Lukacova V., Gomez D., Kroll D.M., Raha S., and Balaz S. J. Med. Chem. 48 (2005) 5437-5477
5. Reichman W.E. Ann. Gen. Hosp. Psychiatry 2 (2003) 1-14
6. Shintani E.Y., and Uchida K.M. Am. J. Health Syst. Pharm. 54 (1997) 2805-2810
7. 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. Biochemistry 41 (2002) 10810-10822
8. Giacobini E. J. Physiol. (Paris) 92 (1998) 283-293
9. Gringauz A. Introduction to Medicinal Chemistry (1997), Wiley-VCH, Inc., New York
10. Kryger G., Silman I., and Sussman J.L. Struct. Fold Des. 7 (1999) 297-307
11. Harel M., Schalk I., Ehret-Sabatier L., Bouet F., Goeldner M., Hirthy C., Axelsen P.H., Silman I., and Sussman J.L. Proc. Natl. Acad. Sci. U.S.A. 90 (1993) 9031-9044
12. Camps P., El Achab R., Morral J., Torrero M.D., Badia A., Baños J.E., Vivas N.M., Barril X., Orozco M., and Luque F.J. J. Med. Chem. 43 (2000) 4657-4666
13. Barreiro E.J., and Fraga C.A.M. Química Medicinal: As Bases Moleculares da Ação dos Fármacos (2002), Artmed, Porto Alegre, Brasil
14. Insight II, Accelrys, San Diego, CA, 2005.
15. Pymol v.0 95; Reference Guide (2004), DeLano Scientific LLC, San Carlos, California, USA
16. Guex N., and Peitsch M.C. SWISS-MODEL Swiss-PdbViewer: Electrophor. 18 (1997) 2714-2728
17. ArgusLab v.4.0.0; Reference Guide (2003), Planaria Software LLC, Seattle, Washington, USA
18. Tsar v.3.3; Reference and User's Guide (2000), Oxford Molecular, Oxford, England
19. Hansch C., and Leo A. Substituent Constants for Correlation Analysis in Chemistry and Biology (1979), John Wiley and Sons
20. Verdonk M.L., Cole J.C., Hartshorn M.J., Murray C.W., and Taylor R.D. Proteins 52 (2003) 609-617
21. Cousin X., Hotelier T., Giles K., Toutant J.P., and Chatonnet A. Nucleic Acids Res. 26 (1998) 226-228
22. Spartan '04 full v.1.0.1; Tutorial and User's Guide (2004), Wavefunction, Inc., USA
23. DEREK and METEOR 8. 0 (2004), LHASA Limited, Leeds, UK
24. Lipinski C.A., Lombardo F., Dominy B.W., and Feeney P.J. Adv. Drug Deliv. Rev. 23 (1997) 3-25
25. Kryger G., Harel M., Giles K., Toker L., Velan B., Lazar A., Kronman C., Barak D., Ariel N., Shafferman A., Silman I., and Sussman J.L. Acta Crystallogr. D 56 (2000) 1385-1394