Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of various benzodiazepine analogues of γ-secretase inhibitors

Journal of Molecular Modeling

Volumn 15, Issue 4, 2009, Pages 343-348

  Sammi, Tarnvir ^a   Silakari, Om ^a   Ravikumar, Muttineni ^b  

^a PUNJABI UNIVERSITY   (India)

^b GVK BIOSCIENCES PVT LTD   (India)

Author keywords

secretase; 3D QSAR; Alzheimer disease; Inhibitor; Molecular field analysis

Indexed keywords

BENZODIAZEPINE DERIVATIVE; GAMMA SECRETASE INHIBITOR;

ANALYTIC METHOD; ARTICLE; CHEMICAL MODIFICATION; CONTROLLED STUDY; DRUG ACTIVITY; DRUG STRUCTURE; ELECTRICITY; ENZYME ACTIVITY; IC 50; MOLECULAR FIELD ANALYSIS; MOLECULAR MODEL; MOLECULE; PARTIAL LEAST SQUARES REGRESSION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS;

AMYLOID PRECURSOR PROTEIN SECRETASES; ANIMALS; BENZODIAZEPINES; HUMANS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEASE INHIBITORS; STATIC ELECTRICITY; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 60849095493     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-008-0361-5     Document Type: Article

References (24)

1. Grundke-Iqbal I, Iqbal K, Tung YC, Quinlan M, Wisniewski HM, Binder LI (1986) Proc Natl Acad Sci 83:4913-4917 doi: 10.1073/pnas.83.13.4913
2. De Strooper B, Annaert W (2000) J Cell Sci 113:1857-1870
3. Nunan J, Small DH (2002) Essays Biochem 38:37-49
4. Koo EH, Squazzo SL (1994) J Biol Chem 269:17386-17389
5. Koo EH, Squazzo SL, Selkoe DJ, Koo CH (1996) J Cell Sci 109:991-998
6. Perez RG, Soriano S, Hayes JD, Ostaszewski B, Xia W, Selkoe DJ, Chen X, Stokin GB, Koo EH (1999) J Biol Chem 274:18851-18856 doi: 10.1074/ jbc.274.27.18851
7. Owens AP, Nadin A, Talbot AC, Clarke EE, Harrison T, Lewis HD, Reilly M, Wrigley JDJ, Castroa JC (2003) Bioorg Med Chem Lett 13:4143-4145 doi: 10.1016/j.bmcl.2003.07.031
8. Churcher I, Ashton K, Butcher JW, Clarke EE, Harrison T, Lewis HD, Owens AP, Teall MR, Williams S, Wrigley JDJ (2003) Bioorg Med Chem Lett 13:179-183 doi: 10.1016/S0960-894X(02)00909-5
9. Churcher I, Susie SW, Kerrad S, Harrison T, Castro JL, Shearman MS, Lewis HD, Clarke EE, Wrigley JDJ, Beher D, Tang YS, Liu W (2003) J Med Chem 46:2275-2278 doi: 10.1021/jm034058a
10. Clarke EE, Sherman MS (2000) J Neurosci Methods 102:61-68 doi: 10.1016/ S0165-0270(00)00280-6
11. Oprea T I, Waller CL, Marshal GR (1994) J Med Chem 37:2206-2215 doi: 10.1021/jm00040a013
12. Cerius 2 Molecular Modeling Program Package, Molecular Simulations (Accelrys) Inc.; San Diego, CA 92121-3752, USA
13. Mayo SL, Olafson BD, Goddard WA (1990) J Phys Chem 94:8897-8909 doi: 10.1021/j100389a010
14. Gasteiger J, Marsili M (1980) Tetrahedron 36:3219-3222 doi: 10.1016/ 0040-4020(80)80168-2
15. Dewar MJS, Zoebish EG, Healy EF, Stewart JP (1985) J Am Chem Soc 107:3902-3909 doi: 10.1021/ja00299a024
16. Fan Y, Shi LM, Kohn KW, Pommier Y, Weinstein JN (2001) J Med Chem 44:3254-3263 doi: 10.1021/jm0005151
17. Molecular Simulations. Cerius2 Tutorial, version 3.5. Molecular Simulations, Inc., San Diego, CA. (http://www.msi.com/doc/cerius35/)
18. Golbraikh A, Tropsha A (2002) J Mol Graph Mod 20:269-276 doi: 10.1016/ S1093-3263(01)00123-1
19. Hopfinger AJ, Tokarsi JS, Charifson PS (eds) (1997) Practical applications of computer-aided drug design. Marcel Dekker, New York
20. Hawkins DM, Basak SC, Mills D (2003) J Chem Inf Comput Sci 43:579-586 doi: 10.1021/ci025626i
21. Roy PP, Roy K (2007) QSAR Comb Sci 27:302-313 doi: 10.1002/qsar.200710043
22. Aptula AO, Jeliazkova NG, Schultz TW, Cronin MTD (2005) QSAR Comb Sci 24:385-396 doi: 10.1002/qsar.200430909
23. Roy K, Leonard JT (2006) QSAR Comb Sci 25:235-251 doi: 10.1002/ qsar.200510161
24. QSAR (1993) Hansch analysis and related approaches. In: Mannhold R, Kroogsgrad-Larsen P, Timmerman H (eds) Methods and principles in medicinal chemistry, vol 1. VCH, Weinheim, p 105