Computational Modeling Toward Understanding Agonist Binding on Dopamine 3
暂无分享,去创建一个
Tingjun Hou | Jian Zhang | Wei Fu | Zhimin Huang | Xuefeng Lu | Yaxue Zhao | Chao-yie Yang | Yaxue Zhao | Zhimin Huang | Jian Zhang | Xuefeng Lu | W. Fu | T. Hou | Chao-Yie Yang
[1] R. Stevens,et al. High-resolution crystal structure of an engineered human beta2-adrenergic G protein-coupled receptor. , 2007, Science.
[2] J. A. Javitch,et al. 448. Differentiating dopamine D2 ligands by their sensitivities to modification of Cys118 , 1996, Biological Psychiatry.
[3] Zhihai Liu,et al. Comparative Assessment of Scoring Functions on a Diverse Test Set , 2009, J. Chem. Inf. Model..
[4] J. Javitch,et al. Residues in the fifth membrane-spanning segment of the dopamine D2 receptor exposed in the binding-site crevice. , 1995, Biochemistry.
[5] P. Strange,et al. Role of Conserved Serine Residues in the Interaction of Agonists with D3 Dopamine Receptors , 1999, Journal of neurochemistry.
[6] Berk Hess,et al. LINCS: A linear constraint solver for molecular simulations , 1997, J. Comput. Chem..
[7] H. Akil,et al. Hydrophobic Residues of the D2 Dopamine Receptor Are Important for Binding and Signal Transduction , 1995, Journal of neurochemistry.
[8] Andrew Smellie,et al. Poling: Promoting conformational variation , 1995, J. Comput. Chem..
[9] J. Joyce,et al. Localization of dopamine D3 receptors to mesolimbic and D2 receptors to mesostriatal regions of human forebrain. , 1994, Proceedings of the National Academy of Sciences of the United States of America.
[10] R. Stevens,et al. High-Resolution Crystal Structure of an Engineered Human β2-Adrenergic G Protein–Coupled Receptor , 2007, Science.
[11] J. Ballesteros,et al. The first transmembrane segment of the dopamine D2 receptor: accessibility in the binding-site crevice and position in the transmembrane bundle. , 2000, Biochemistry.
[12] Weiliang Zhu,et al. Dopamine D1 receptor agonist and D2 receptor antagonist effects of the natural product (-)-stepholidine: molecular modeling and dynamics simulations. , 2007, Biophysical journal.
[13] Harald Hübner,et al. Fancy bioisosteres: synthesis and dopaminergic properties of the endiyne FAUC 88 as a novel non-aromatic D3 agonist. , 2005, Bioorganic & medicinal chemistry.
[14] Shaomeng Wang,et al. Computational elucidation of the structural basis of ligand binding to the dopamine 3 receptor through docking and homology modeling. , 2006, Journal of medicinal chemistry.
[15] Gert Vriend,et al. A common motif in G-protein-coupled seven transmembrane helix receptors , 1993, J. Comput. Aided Mol. Des..
[16] T. Blundell,et al. Comparative protein modelling by satisfaction of spatial restraints. , 1993, Journal of molecular biology.
[17] J. Ballesteros,et al. A cluster of aromatic residues in the sixth membrane-spanning segment of the dopamine D2 receptor is accessible in the binding-site crevice. , 1998, Biochemistry.
[18] T. Darden,et al. Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems , 1993 .
[19] Jonathan A Javitch,et al. Mapping the binding-site crevice of the dopamine D2 receptor by the substituted-cysteine accessibility method , 1995, Neuron.
[20] Bruno Giros,et al. Molecular cloning and characterization of a novel dopamine receptor (D3) as a target for neuroleptics , 1990, Nature.
[21] J. Ballesteros,et al. Electrostatic and aromatic microdomains within the binding-site crevice of the D2 receptor: contributions of the second membrane-spanning segment. , 1999, Biochemistry.
[22] Xueliang Fang,et al. Molecular modeling of the three-dimensional structure of dopamine 3 (D3) subtype receptor: discovery of novel and potent D3 ligands through a hybrid pharmacophore- and structure-based database searching approach. , 2003, Journal of medicinal chemistry.
[23] Jian Zhang,et al. Design, synthesis, and evaluation of potent and selective ligands for the dopamine 3 (D3) receptor with a novel in vivo behavioral profile. , 2008, Journal of medicinal chemistry.
[24] K. Svensson,et al. Structure-activity relationships in the 8-amino-6,7,8,9-tetrahydro-3H-benz[e]indole ring system. 2. Effects of 8-amino nitrogen substitution on serotonin receptor binding and pharmacology. , 1995, Journal of medicinal chemistry.
[25] Peter Gmeiner,et al. The structural evolution of dopamine D3 receptor ligands: structure-activity relationships and selected neuropharmacological aspects. , 2006, Pharmacology & therapeutics.
[26] H. Berendsen,et al. Molecular dynamics with coupling to an external bath , 1984 .
[27] Manfred Burghammer,et al. Crystal structure of the human beta2 adrenergic G-protein-coupled receptor. , 2007, Nature.
[28] Roman G. Efremov,et al. A Solvent Model for Simulations of Peptides in Bilayers. II. Membrane-Spanning α-Helices , 1999 .
[29] Mario Tiberi,et al. Delineation of the Structural Basis for the Activation Properties of the Dopamine D1 Receptor Subtypes* , 1999, The Journal of Biological Chemistry.
[30] Harald Hübner,et al. Practical ex-chiral-pool methodology for the synthesis of dopaminergic tetrahydroindoles , 2004 .
[31] Harald Hübner,et al. Analogues of FAUC 73 revealing new insights into the structural requirements of nonaromatic dopamine D3 receptor agonists. , 2004, Bioorganic & medicinal chemistry.
[32] L. W. Cooke,et al. Neurochemical and functional characterization of the preferentially selective dopamine D3 agonist PD 128907. , 1995, The Journal of pharmacology and experimental therapeutics.
[33] D. M. F. Aalten,et al. PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small molecules , 1996, J. Comput. Aided Mol. Des..
[34] J. Ballesteros,et al. Activation of the β2-Adrenergic Receptor Involves Disruption of an Ionic Lock between the Cytoplasmic Ends of Transmembrane Segments 3 and 6* , 2001, The Journal of Biological Chemistry.
[35] M. Millan,et al. Dopamine D3 receptor agonists for protection and repair in Parkinson's disease. , 2007, Current opinion in pharmacology.
[36] Thierry Langer,et al. Influenza Virus Neuraminidase Inhibitors: Generation and Comparison of Structure‐Based and Common Feature Pharmacophore Hypotheses and Their Application in Virtual Screening. , 2004 .
[37] L. Naylor,et al. Site-directed mutagenesis of Tyr417 in the rat D2 dopamine receptor. , 1994, Biochemical Society transactions.
[38] J. Palacios,et al. High resolution separation methods for the determination of intact human erythropoiesis stimulating agents. A review. , 2012, Analytica chimica acta.
[39] Bruno Giros,et al. Localization of dopamine D3 receptor mRNA in the rat brain using in situ hybridization histochemistry: comparison with dopamine D2 receptor mRNA , 1991, Brain Research.
[40] Luhua Lai,et al. Further development and validation of empirical scoring functions for structure-based binding affinity prediction , 2002, J. Comput. Aided Mol. Des..
[41] C. Breneman,et al. Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis , 1990 .
[42] K. Palczewski,et al. Crystal Structure of Rhodopsin: A G‐Protein‐Coupled Receptor , 2000, Science.
[43] Vincenzo Tortorella,et al. Structure-affinity relationship study on N-[4-(4-arylpiperazin-1-yl)butyl]arylcarboxamides as potent and selective dopamine D(3) receptor ligands. , 2002, Journal of medicinal chemistry.
[44] H Weinstein,et al. The fourth transmembrane segment of the dopamine D2 receptor: accessibility in the binding-site crevice and position in the transmembrane bundle. , 2000, Biochemistry.
[45] H. Akil,et al. Site-directed mutagenesis of the human dopamine D2 receptor. , 1992, European journal of pharmacology.
[46] K. Schulten,et al. Molecular dynamics simulation of a bilayer of 200 lipids in the gel and in the liquid crystal phase , 1993 .
[47] P Willett,et al. Development and validation of a genetic algorithm for flexible docking. , 1997, Journal of molecular biology.
[48] Javier González-Maeso,et al. Agonist-trafficking and hallucinogens. , 2009, Current medicinal chemistry.
[49] H. Wikström,et al. Pharmacological aspects of R-(+)-7-OH-DPAT, a putative dopamine D3 receptor ligand. , 1993, European journal of pharmacology.
[50] D. Donnelly-roberts,et al. Central Mechanisms Regulating Penile Erection in Conscious Rats: The Dopaminergic Systems Related to the Proerectile Effect of Apomorphine , 2004, Journal of Pharmacology and Experimental Therapeutics.
[51] J. Javitch,et al. Differentiating dopamine D2 ligands by their sensitivities to modification of the cysteine exposed in the binding-site crevice. , 1996, Molecular pharmacology.
[52] Peter Gmeiner,et al. Dopamine D3 receptor ligands: recent advances in the control of subtype selectivity and intrinsic activity. , 2007, Biochimica et biophysica acta.
[53] C Dacquet,et al. Functional correlates of dopamine D3 receptor activation in the rat in vivo and their modulation by the selective antagonist, (+)-S 14297: 1. Activation of postsynaptic D3 receptors mediates hypothermia, whereas blockade of D2 receptors elicits prolactin secretion and catalepsy. , 1995, The Journal of pharmacology and experimental therapeutics.
[54] K. O’Malley,et al. Characterization of a chimeric human dopamine D3/D2 receptor functionally coupled to adenylyl cyclase in Chinese hamster ovary cells. , 1995, Molecular pharmacology.
[55] Glen L Alberts,et al. Contributions of cysteine 114 of the human D3 dopamine receptor to ligand binding and sensitivity to external oxidizing agents , 1998, British journal of pharmacology.
[56] M. P. Turpin,et al. Mapping of dopamine D3 receptor binding site by pharmacological characterization of mutants expressed in CHO cells with the Semliki Forest virus system. , 1998, Journal of receptor and signal transduction research.
[57] M. Karplus,et al. CHARMM: A program for macromolecular energy, minimization, and dynamics calculations , 1983 .
[58] T. Heffner,et al. Studies of the active conformation of a novel series of benzamide dopamine D2 agonists. , 1994, Journal of medicinal chemistry.
[59] Harald Hübner,et al. Interactive SAR studies: rational discovery of super-potent and highly selective dopamine D3 receptor antagonists and partial agonists. , 2002, Journal of medicinal chemistry.
[60] P. Gmeiner,et al. Conjugated enynes as nonaromatic catechol bioisosteres: synthesis, binding experiments, and computational studies of novel dopamine receptor agonists recognizing preferentially the D(3) subtype. , 2000, Journal of medicinal chemistry.
[61] D. van der Spoel,et al. GROMACS: A message-passing parallel molecular dynamics implementation , 1995 .
[62] J. Hagan,et al. Design and synthesis of trans-N-[4-[2-(6-cyano-1,2,3, 4-tetrahydroisoquinolin-2-yl)ethyl]cyclohexyl]-4-quinolinecarboxamide (SB-277011): A potent and selective dopamine D(3) receptor antagonist with high oral bioavailability and CNS penetration in the rat. , 2000, Journal of medicinal chemistry.
[63] D. Lévesque,et al. Effects of reciprocal chimeras between the C‐terminal portion of third intracellular loops of the human dopamine D2 and D3 receptors , 1999, FEBS letters.
[64] M. Burghammer,et al. Crystal structure of the human β2 adrenergic G-protein-coupled receptor , 2007, Nature.