Computergestützte Entwicklung selektiver Liganden G-Protein-gekoppelter Rezeptoren

Schlüsselwörter

Docking - G-Protein-gekoppelte Rezeptoren - computergestützte Wirkstoffentwicklung

Keywords

docking - G protein-coupled receptors - computer-aided drug design

• Literatur

• 1 2010 Top 200 branded drugs by retail dollars.. http://drugtopics.modernmedicine.com/drugtopics/data/articlestandard/drugtopics/252011/727252/article.pdf (17.12.2012)
• 2 Carlsson J, Yoo L, Gao ZG et al. Structure-based discovery of A(2A) adenosine receptor ligands. J Med Chem 2010; 53: 3748-3755
• 3 Cherezov V, Rosenbaum DM, Hanson MA et al. High-resolution crystal structure of an engineered human β₂-adrenergic G protein-coupled receptor. Science 2007; 318: 1258-1265
• 4 Claußen H, Buning C, Rarey M et al. FlexE: Efficient molecular docking considering protein structure variations. Algorithmica 2001; 308: 377-395
• 5 Granier S, Kobilka B. A new era of GPCR structural and chemical biology. Nat Chem Biol 2012; 8: 670-673
• 6 Hancock WW, Lu B, Gao W et al. Requirement of the chemokine receptor CXCR3 for acute allograft rejection. J Exp Med 2000; 192: 1515-1520
• 7 Kolb P, Irwin JJ. Docking screens: right for the right reasons?. Curr Top Med Chem 2009; 9: 755-770
• 8 Kolb P, Klebe G. The golden age of GPCR structural biology: Any impact on drug design?. Angew Chem Int Ed 2011; 50: 11573-11575
• 9 Kolb P, Phan K, Gao ZG et al. Limits of ligand selectivity from docking to models: In silico screening for A₁ adenosine receptor antagonists. PLOS ONE 2012; 7: e49910
• 10 Kolb P, Rosenbaum DM, Irwin JJ et al. Structure-based discovery of β₂-adrenergic receptor ligands. Proc Natl Acad Sci USA 2009; 106: 6843-6848
• 11 Leach AR, Shoichet BK, Peishoff CE. Prediction of protein-ligand interactions. Docking and scoring: Successes and gaps. J Med Chem 2006; 49: 5851-5855
• 12 Lipinski CA, Lombardo F, Dominy BW et al. Experimental and computational approaches to estimate solubility and permeability in drug discovery and developmental settings. Advanced Drug Deliv Rev 1997; 23: 3-25
• 13 McGrath NA, Brichacek M, Njardarson JT. A graphical journey of innovative organic architectures that have improved our lives. J Chem Edu 2010; 87: 1348-1349
• 14 Mysinger MM, Weiss DR, Ziarek JJ et al. Structure-based ligand discovery for the protein–protein interface of chemokine receptor CXCR4. Proc Natl Acad Sci USA 2012; 109: 5517-5522
• 15 Österberg F, Morris GM, Sanner MF et al. Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in AutoDock. Proteins: Struct Funct Bioinf 2002; 46: 34-40
• 16 Overington J, Al-Lazikani B, Hopkins AL. How many drug targets are there?. Nat Rev Drug Discov 2006; 5: 993-996
• 17 Palczewski K, Kumasaka T, Hori T et al. Crystal structure of rhodopsin: A G protein-coupled receptor. Science 2000; 289: 739-745
• 18 Qin S, Rottman JB, Myers P et al. The chemokine receptors CXCR3 and CCR5 mark subsets of T cells associated with certain inflammatory reactions. J Clin Invest 1998; 101: 746-754
• 19 Rosenbaum DM, Cherezov V, Hanson MA et al. GPCR engineering yields high-resolution structural insights into β₂-adrenergic receptor function. Science 2007; 318: 1266-1273
• 20 Sabio M, Jones K, Topiol S. Use of the X-ray structure of the beta(2)-adrenergic receptor for drug discovery. Part 2: Identification of active compounds. Bioorg Med Chem Lett 2008; 18: 5391-5395
• 21 Scior T, Bender A, Tresadern G et al. Recognizing pitfalls in virtual screening: A critical review. J Chem Inf Model 2012; 52: 867-881
• 22 Sørensen TL, Tani M, Jensen J et al. Expression of specific chemokines and chemokine receptors in the central nervous system of multiple sclerosis patients. J Clin Invest 1999; 103: 807-815