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Journal of chemical Information and modeling Article ACKNOWLEDGMENTS Mathiesen, J M; Shah, S. T. Lyons, J. A; Caffrey, M. Gellman, S.H; Steyaert, J- Skiniotis, G. Weis, W. I; Sunahara, R K; Kobilka, B.K. Foundation of china(No.812919,81130023,30825042)amre2011,47,549-55 energic receptor-Gs pr nd grants from the State Key Laboratory of Drug Research, 18)Carlson, H. A Masukawa, K. M. Rubins, K; Bushman, F. D Technology Research and Development Jorgensen, W. L Lins,R D Briggs, J. M; McCammon,J. A Program of China(863 Program)(No. 2012AA020301), the Developing a dynamic pharmacophore model for HIV-1 integrase. J. State Key Program of Basic Research China grant Med. chem.2000,43,2100-14 (2009CB918502,2010CB912601,2009cB522000,and (19) Deng, J; Sanchez, T. Neamati, N; Briggs, J. M. Dynamic 2011CB5C4403), the State Key Laboratory of Drug Research, pharmacophore model optimization: identification of novel HIV-1 and National Drug Innovative Program(No 2009ZX09301- integrase inhibitors.J.Med. Chem.2006,49, 1684-92 011). Support from Priority Academic Program Development (20)Bowman,A. L; Makriyannis, A. Approximating protein of Jiangsu Higher Education Institutes(PAPD) is also flexibility through dynamic pharmacophore models: application to fatty acid amide hydrolase(FAAH). J. Chem. Inf. Model. 2011, S1 3247-53. ■ REFERENCES (21)Thangapandian, S; John, S; Lee, Y; Kim, S; Lee, K.w (1)Zifa, E; Fillion, G. S-Hydroxytryptamine receptors. Pharmacol. and effective addition in the histone deacetylase 8(HDAC8inhibitor 92,44401-458 discovery. Int. MoL. Sci. 2011, 12, 9440-62 2)Hoyer,D;Martin,G. 5-HT receptor classification and (22)Altschul, S F; Madden, T. L. Schaffer, A A; Zhang, J; Zhang, nomenclature: towards a harmonization with the human genome Z Miller, W; Lipman, D ]. Gapped BLAST and PSI-BLAST: a new Neuropharmacology 1997, 36, 419-428 generation of protein database search programs. Nucleic Acids Res (3)Feighner, J. P; Boyer, W. F. Serotonin-lA anxiolytics: an 1997, 25,3389-402 overview. Psychopathology 1989, 22( Suppl 1),21-6 (23)Larkin, M. A; Blackshields, G. Brown, N. P. Chenna, R; (4)Blier, P; de Montigny, C. Current advances and trends in the McGettigan, P A; McWilliam, H; Valentin, F. Wallace, I M. wilm, (5)Blier, P; Ward, N.M. Is there a role for S-HTIA agonists in the w and Clustal X version 2.0. Bioinformatics 2007, 23, 2947-2949 e treatment of depression. Trends Pharmacol. Sci. 1994, 15, 220-6 A Lopez, R; Thompson, J. D Gibson, T. J; Higgins, D. G. Clus (24)Inc, A S. Discovery Studio Modeling Environment, Release 3.5 (6)Shimizu, S. Tatara, A; Imaki, J; Ohno, Y Role of cortical and Accelrys Software Inc: San Diego, 2012 striatal 5-HTlA receptors in alleviating antipsychotic-induced (25)Laskowski, R. A Rullmannn, ]. A MacArthur, M. W; Kaptein, extrapyramidal disorders. Prog. Neuro-Psychopharmacol. Biol Psychiatry R; Thornton, J. M. AQUA and PROCHECK-NMR Progra 2010,34,877-81. checking the quality of protein structures solved by NMR J. (7)Nicholson, S L; Brotchie, J M. SHydroxytryptamine(5-HT, NMR 1996. 8477-86 serotonin) and Parkinsons disease (26)Jones, G; willett, P Glen, R. C Leach, A. R; Taylor, R. therapeutics to reduce the problems of levodopa therapy. Eur. Development and validation of a genetic algorithm for flexible docking Neuropsychopharmacol 2002, 9(Suppl 3),1-6 JMoL.Biol.1997,267,727-48 (8)Soumier, A; Banasr, M Goff, L. K; Daszuta, A. Region- and ballesteros, Weinstein, H. [19 Integrated methods for the phase-dependent effects of 5-HT(1A)and 5-HT(2C) activation on adult neurogenesis. Eur. Neuropsychopharmacol. 2010, construction of three-dimensional models and computational probing f structure- function rel 20,336-45 Elsevier: 1995; VoL. 25, PP 366-428 (9)Caliendo, G; Santagada, V; Perissutt, E; Fiorino, F. Derivatives (28)Hess, B. Kutzner, t der Spoel, D. Lindahl, E. GROMAC as SHTIA receptor ligands-Past and present. Curr. Med. Chem. 2005, 12,1721-53. 4: algorithms for highly efficient, load-balanced, and scalable molecular (10) Lacivita, E; Leopoldo, M. Berardi, E; Perrone, R.S-HTIA simulation. J. Chem. Theory Comput. 2008, 4, 435-447 ceptor,an old target for new therapeutic agents. Curr. Top. Med. (29)Kandt, C; Ash, W. L; Peter Tieleman, D. Setting up and Chem.2008,8,1024-34 running molecular dynamics simulations of membrane proteins. (11)Lacivita, E; Di Pilato, P; De Giorgio, P; Colabufo, N. A Methods2007,41,475-488 Berardi, F; Perrone, R; Leopoldo, M. The therapeutic potential of 5 (30) Berger, O; Edholm, O Jahnig, F. Molecular HTIA receptors: a patent review. Expert Opin. Ther. Pat. 2012, 22, simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature. Biophys. J. (12)Middlemiss, D. N; Fozard, J. 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Graphics199614(33-8),27-8 X. Sibley, D R; Roth, B L; Mailman, R. Aripiprazole, a novel atypical (35)maybridge.http://www.maybridge.com(accessedJuly14, antipsychotic drug with jue and robust pharmacology. Neuro- a22.28101 Neuro2011).specs.http://www.specs.net/(accessedJuly14,2011) (36)Lipinski, C. A; Lombardo, F. Dominy, B. W; Feeney, P. J. 16)Heusler, P Palmier, C Tardif, S F C Experimental and computational approaches to estimate solubility and 3)H]F13640,a selective and high-efficacy permeability in drug discovery and development settings. Adv. Di serotonin 5-HT(1A)receptor agonist radioligand. Naunyn-Schmiede- Delivery Rev. 2001, 46, 3-26 s Arch. pharmacol. 2010, 382, 321-30 17) Rasmussen, S. G. De Vree, B. T Zou, Y; Kruse, A. C Chi Zhen, X; Zhang, A. Identification of N-propylnoraporphin-11-yl S K. Y Kobilka, T. S; Thian, F. S. Chae, P S. Pardon, E. Calinski, (1, 2-dithiolan-3-yl)pentanoate as a new anti-Parkinson,'s agent dx dolor/10.1021/c400481plJ Chem Inf Model. 2013, 53, 3202-3211■ ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China (No. 81172919, 81130023, 30825042) and grants from the State Key Laboratory of Drug Research, the National High Technology Research and Development Program of China (863 Program) (No. 2012AA020301), the State Key Program of Basic Research of China grant (2009CB918502, 2010CB912601, 2009CB522000, and 2011CB5C4403), the State Key Laboratory of Drug Research, and National Drug Innovative Program (No .2009ZX09301- 011). Support from Priority Academic Program Development of Jiangsu Higher Education Institutes (PAPD) is also appreciated. ■ REFERENCES (1) Zifa, E.; Fillion, G. 5-Hydroxytryptamine receptors. Pharmacol. Rev. 1992, 44, 401−458. (2) Hoyer, D.; Martin, G. 5-HT receptor classification and nomenclature: towards a harmonization with the human genome. 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Model. 2013, 53, 3202−3211
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