Hierarchical virtual screening: Identification of potential high-affinity and selective β3-adrenergic receptor agonists

SAR and QSAR in Environmental Research

Volumn 23, Issue 5-6, 2012, Pages 389-407

  Saxena, A K ^a   Roy, K K ^a  

^a CENTRAL DRUG RESEARCH INSTITUTE   (India)

Author keywords

docking; focussed virtual library; pharmacophore; virtual screening

Indexed keywords

DIGITAL LIBRARIES; PHARMACODYNAMICS;

ADRENERGIC RECEPTORS; DOCKING; FOCUSSED VIRTUAL LIBRARY; H-BONDS; HIGH AFFINITY; HYDROPHOBES; PHARMACOPHORE MODELS; PHARMACOPHORES; VIRTUAL LIBRARIES; VIRTUAL SCREENING;

SOFTWARE TESTING;

EID: 84864691471     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/1062936X.2012.664824     Document Type: Article

References (32)

1. 3-adrenoceptor as a therapeutic target: Current perspectives. Pharmacol. Res., 59: 221-234.
2. Arch, JRS, Ainsworth, AT, Cawthorne, MA, Piercy, V, Sennitt, MV, Thody, VE, Wilson, C and Wilson, S. 1984. Atypical β-adrenoceptor on brown adipocytes as target for anti-obesity drugs. Nature, 309: 163-165.
3. 3-adrenergic receptor agonists as potential therapeutic agents for obesity and type-II diabetes. Prog. Med. Chem., 41: 167-194.
4. 3-adrenergic receptor agonists: Design, synthesis, biological evaluation and pharmacophore modelling. Bioorg. Med. Chem., 17: 830-847.
5. Roy, KK and Saxena, AK. 2011. Structural basis for the β-adrenergic receptor subtype selectivity of the representative agonists and antagonists. J. Chem. Inf. Model., 51: 1405-1422.
6. Rosenbaum, DM, Rasmussen, SG and Kobilka, BK. 2009. The structure and function of G-protein-coupled receptors. Nature, 459: 356-363.
7. Geppert, H, Vogt, M and Bajorath, J. 2010. Current trends in ligand-based virtual screening: Molecular representations, data mining methods, new application areas, and performance evaluation. J. Chem. Inf. Model., 50: 205-216.
8. Chaudhaery, SS, Roy, KK, Shakya, N, Saxena, G, Sammi, SR, Nazir, A, Nath, C and Saxena, AK. 2010. Novel carbamates as orally active acetylcholinesterase inhibitors found to improve scopolamine-induced cognition impairment: Pharmacophore-based virtual screening, synthesis and pharmacology. J. Med. Chem., 53: 6490-6505.
9. Ripphausen, P, Nisius, B, Peltason, L and Bajorath, J. 2010. Quo vadis, virtual screening? A comprehensive survey of prospective applications. J. Med. Chem., 53: 8461-8467.
10. Roy, KK, Singh, S and Saxena, AK. 2011. Integration-mediated prediction enrichment of quantitative model for Hsp90 inhibitors as anti-cancer agents: 3D-QSAR study. Mol. Divers., 15: 477-489.
11. Gupta, AK, Bhunia, SS, Balaramnavar, VM and Saxena, AK. 2011. Pharmacophore modelling, molecular docking and virtual screening for EGFR (HER 1) tyrosine kinase inhibitors. SAR QSAR Env. Res., 22: 239-263.
12. Saxena, S, Chaudhaery, SS, Varshney, K and Saxena, AK. 2010. Pharmacophore-based virtual screening and docking studies on Hsp90 inhibitors. SAR QSAR Env. Res., 21: 445-462.
13. Saxena, AK, Saxena, S and Chaudhaery, SS. 2010. Molecular modelling and docking studies on heat shock protein 90 (Hsp90) inhibitors. SAR QSAR Env. Res., 21: 1-20.
14. Sun, H. 2008. Pharmacophore-based virtual screening. Curr. Med. Chem., 15: 1018-1024.
15. Nicolotti, O, Miscioscia, TF, Carotti, A, Leonetti, F and Carotti, A. 2008. An integrated approach to ligand- and structure-based drug design: Development and application to a series of serine protease inhibitors. J. Chem. Inf. Model., 48: 1211-1226.
16. Knox, AJS, Price, T, Pawlak, M, Golfis, G, Flood, CT, Fayne, D, Williams, DC, Meegan, MJ and Lloyd, DJ. 2009. Integration of ligand and structure-based virtual screening for the identification of the first dual targeting agent for heat shock protein 90 (Hsp90) and tubulin. J. Med. Chem., 52: 2177-2180.
17. 3 adrenergic receptor agonism. J. Comput. Aided Mol. Des., 19: 93-110.
18. 3-adrenergic receptor agonists with ligand-based and receptor-based methods, Mol. Divers. 15 (2011),pp. 817-831
19. 3-adrenergic receptor agonists with good oral bioavailability. Part I. J. Med. Chem., 51: 1925-1944.
20. 3 adrenergic receptor agonists with good oral bioavailability. 3. Phenylethanolaminotetraline (PEAT) skeleton containing biphenyl or biphenyl ether moiety. J. Med. Chem., 51: 4804-4822.
21. 3-adrenergic receptor agonists with good oral bioavailability. Part II. J. Med. Chem., 51: 4002-4020.
22. 3-adrenergic receptor agonists and evaluation of physical properties as potential overactive bladder therapies: Part 5. J. Med. Chem., 52: 3063-3072.
23. 3-adrenergic receptor agonists: Part IV. Bioorg. Med. Chem. Lett., 18: 5037-5040.
24. Accelrys Discovery Studio, version 2.0; Accelrys Inc., San Diego, CA, 2007.http://www.accelrys.com
25. Kurogi, Y and Güner, OF. 2001. Pharmacophore modelling and three-dimensional database searching for drug design using catalyst. Curr. Med. Chem., 8: 1035-1055.
26. P.W. Sprague, Automated chemical hypothesis generation and database searching with catalyst, in Perspectives in Drug Discovery and Design, K. Müller, ed., ESCOM Science Publishers BV, Leiden, Netherlands, 1995
27. J. Sutter, O.F. Güner, R. Hoffman, H. Li, and M. Waldman, Effect of variable weight and tolerances on predictive model generation, in Pharmacophore Perception, Development, and use in Drug Design, O.F. Güner, ed., International University Line, La Jolla, CA, 1999
28. CombiGlide, version 2.5; Schrödinger, LLC, New York, 2009.http://www.schrodinger.com
29. Schrödinger, version 8.0; Schrödinger, LLC, New York, 2005.http://www.schrodinger.com
30. Glide, version 5.0; Schrödinger: LLC, New York, 2008.http://www.schrodinger.com
31. Ballesteros, JA and Weinstein, H. 1995. Integrated methods for the construction of three dimensional models and computational probing of structure-function relations in G-protein coupled receptors. Methods Neurosci., 25: 366-428.
32. The PyMOL Molecular Graphics System, version 1.3r1; Schrödinger, LLC, Portland, OR, 2010http://www.schrodinger.com