Development of improved models for phosphodiesterase-4 inhibitors with a multi-conformational structure-based QSAR method

Current Chemical Genomics

Volumn 3, Issue 1, 2009, Pages 54-61

  Adekoya, Adetokunbo ^a   Dong, Xialan ^a   Ebalunode, Jerry ^a   Zheng, Weifan ^a  

^a NORTH CAROLINA CENTRAL UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

PHOSPHODIESTERASE IV INHIBITOR;

ARTICLE; CONFORMATION; CONTROLLED STUDY; LUKACOVA BALAZ METHOD; MATHEMATICAL ANALYSIS; MATHEMATICAL COMPUTING; MULTI CONFORMATIONAL STRUCTURE BASED PHARMACOPHORE KEY METHOD; NONLINEAR REGRESSION ANALYSIS; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

EID: 77953469131     PISSN: None     EISSN: 18753973     Source Type: Journal    
DOI: 10.2174/1875397300903010054     Document Type: Article

References (19)

1. McCullough AR, Steidle CP, Klee B, Tseng L. Randomized, double blind, crossover trial of sildenafil in men with mild to moderate erectile dysfunction: efficacy at 8 and 12 hours postdose. Urology 2008; 71(4): 686-92.
2. Brown WM. Treating COPD with PDE 4 inhibitors. Int J Chron Obstruct Pulmon Dis 2007; 2(4): 517-33.
3. Sturton G, Fitzgerald M. Phosphodiesterase 4 Inhibitors for the Treatment of COPD*. Chest 2002; 121(5 suppl): 192S-6S.
4. Halene TB, Siegel SJ. PDE inhibitors in psychiatry-future options for dementia, depression and schizophrenia? Drug Discov Today 2007; 12(19-20): 870-8.
5. Ghavami A, Hirst WD, Novak TJ. Selective phosphodiesterase (PDE)-4 inhibitors: a novel approach to treating memory deficit? Drugs RD 2006; 7(2): 63-71.
6. Chen R, Williams AJ, Liao Z, Yao C, Tortella FC, Dave JR. Broad spectrum neuroprotection profile of phosphodiesterase inhibitors as related to modulation of cell-cycle elements and caspase-3 activation. Neurosci Lett 2007; 418(2): 165-9.
7. Dong X, Zheng W. A new structure-based QSAR method affords both descriptive and predictive models for phosphodiesterase-4 inhibitors. Curr Chem Genomics 2008; 2(1): 29-39.
8. Wang R, Wang S. How does consensus scoring work for virtual library screening? An idealized computer experiment. J Chem Inf Comput Sci 2001; 41(5): 1422-6.
9. Kovatcheva A, Golbraikh A, Oloff S, Xiao Y, Zheng W, Wolschann P, et al. Combinatorial QSAR of ambergris fragrance compounds. J Chem Inf Comput Sci 2004; 44(2): 582-95.
10. Chen X, Rusinko A, Young SS. Recursive partitioning analysis of a large structure activity data set using three-dimensional descriptors1. J Chem Inf Comput Sci 1998; 38(6): 1054-62.
11. Lukacova V, Balaz S. Multimode ligand binding in receptor site modeling: implementation in CoMFA. J Chem Inf Comput Sci 2003; 43(6): 2093-105.
12. Chakraborti AK, Gopalakrishnan B, Sobhia ME, Malde A. 3D-QSAR studies of indole derivatives as phosphodiesterase IV inhibitors. Eur J Med Chem 2003; 38: 975-82.
13. Wolber G, Langer T. LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters. J Chem Inf Model 2005; 45(1): 160-9.
14. Liang J, Edelsbrunner H, Fu P, Sudhakar PV, Subramaniam S. Analytical shape computation of macromolecules: II. Inaccessible cavities in proteins. Protein Struct Funct Genet 1998; 33(1): 18-29.
15. Liang J, Edelsbrunner H, Fu P, Sudhakar P, Subramaniam S. Analytical shape computation of macromolecules: I. Molecular area and volume through alpha shape. Proteins 1998; 33(1): 17, 1.
16. Carpenter GA, Grossberg S, Rosen DB. Art 2-A: an adaptive resonance algorithm for rapid category learning and recognition. Neural Netw 1991; 4(4): 493-504.
17. Golbraikh A, Shen M, Xiao Z, Xiao Y, Lee K, Tropsha A. Rational selection of training and test sets for the development of validated QSAR models. J Comput Aided Mol Des 2003; 17(2-4): 241-53.
18. Chakraborti AK, Gopalakrishnan B, Sobhia ME, Malde A. 3D-QSAR studies on thieno[3,2-d]pyrimidines as phosphodiesterase IV inhibitors. Bioorg Med Chem Lett 2003; 13(8): 1403-8.
19. Chakraborti AK, Gopalakrishnan B, Sobhia ME, Malde A. Comparative molecular field analysis (CoMFA) of phthalazine derivatives as phosphodiesterase IV inhibitors. Bioorg Med Chem Lett 2003; 13(15): 2473-9.