Superimposition-based protocol as a tool for determining bioactive conformations: II. Application to the GABAA receptor

Journal of Molecular Graphics and Modelling

Volumn 20, Issue 2, 2001, Pages 183-197

  Gálvez Ruano, Enrique ^a   Iriepa, Isabel ^a   Morreale, Antonio ^a   Boyd, Donald B ^b  

^a UNIVERSITY OF ALCALÁ   (Spain)

^b INDIANA UNIVERSITY   (United States)

Author keywords

Aminobutyric acid; Bioactive conformations; GABAergic receptor; Molecular modeling; Natural template superimposition method; Neurotransmitters

Indexed keywords

DRUG PRODUCTS; NETWORK PROTOCOLS;

NATURAL TEMPLATES;

MOLECULAR GRAPHICS;

1 AMINOCYCLOPENTANE 3 CARBOXYLIC ACID; 3 AMINO 2 (3 CARBOXYPROPYL) 6 (4 METHOXYPHENYL)PYRIDAZINIUM BROMIDE; 4 AMINO 3 HYDROXYBUTYRIC ACID; 4 AMINOBUTYRIC ACID A RECEPTOR; 4 AMINOBUTYRIC ACID A RECEPTOR BLOCKING AGENT; 4 AMINOBUTYRIC ACID A RECEPTOR STIMULATING AGENT; 5,6,7,8 TETRAHYDRO 4H ISOXAZOL[3,4 C]AZEPIN 3 OL; BICUCULLINE; DIHYDROMUSCIMOL; GABOXADOL; HYDROGEN; ISOGUVAZINE; MUSCIMOL; NIPECOTIC ACID; PITRAZEPIN; SECURININE; STRYCHNINE; UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; CARBOXY TERMINAL SEQUENCE; COMPETITIVE INHIBITION; DRUG CONFORMATION; DRUG RECEPTOR BINDING; MOLECULAR MODEL; PHARMACOPHORE; PRIORITY JOURNAL; TEMPERATURE DEPENDENCE;

BICUCULLINE; BINDING, COMPETITIVE; COMPUTER SIMULATION; HUMANS; LIGANDS; MODELS, MOLECULAR; PROTEIN CONFORMATION; RECEPTORS, GABA-A; THERMODYNAMICS;

EID: 0035205159     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1093-3263(01)00116-4     Document Type: Article

References (44)

1. Amino acids transmitters in the mammalian central nervous system
2. A agonists and antagonists
3. A receptor agonists, partial agonists, and antagonists. Design and therapeutic prospects
4. B receptor agonists, partial agonists, antagonists and modulators: Design and therapeutic prospects
5. A receptor needs two homologous domains of the β-subunit for activation by GABA but not by pentobarbital
6. The inhibitory effects of nicotinic antagonists on currents elicited by GABA in rat hippocampal neurons
7. GABA agonists and uptake inhibitors. Synthesis, absolute stereochemistry, and enantioselectivity of (R)-(-)- and (S)-(+)-homo-β-proline
8. Natural templates for nervous system receptor ligands. Competitive antagonist alkaloids at the glycinergic, GABAergic, cholinergic and serotoninergic receptors
9. Comparative binding mechanisms at cholinergic, serotonergic, glycinergic and GABAergic receptors
10. Arylpiperazines with serotonin-3 antagonist activity: A comparative molecular field analysis
11. A computational model of the nicotinic acetylcholine binding site
12. Superimposition-based protocol as a tool for determining biactive conformations. I. Application to ligands of the glycinergic receptor (GlyR)
13. GABA and bicuculline actions on mouse spinal cord and cortical neurons in cell culture
14. GABA, bicuculline and central inhibition
15. Molecular conformation of GABA
16. Agonism and antagonism of γ-aminobutyric acid
17. Structural comparisons between GABA, bicuculline and semi-rigid GABA analogues
18. 3- and 5-isoxazolol zwitterions: An ab initio molecular orbital study relating to GABA agonism and antagonism
19. A system
20. A study of GABA and its analogues using the molecular orbital method
21. Ab initio electronic structure calculations of molecular similarity: A case study of 4-aminobutyric acid and its agonists
22. Electronic and structural features of γ-aminobutyric acid (GABA) and four of its direct agonists
23. A receptor: A molecular modelling aproach
24. Identifying agonistic and antagonistic mechanisms operative at the GABA receptor
25. A system
26. A receptor antagonists
27. The pharmacon-receptor-effector concept: A basis for the understanding the transmission of information in biological systems
28. Molecular mechanics and X-ray crystallographic analysis of bicuculline salt conformations
29. The crystal and molecular structure of a potent neuromuscular blocking agent: D-tubocurarine dichloride pentahydrate
30. Structural study of the strychnine molecule in crystals of the free base and of the nitric acid complex
31. Glycine antagonists. Synthesis, structure, and biological effects of some bicyclic 5-isoxazolol zwitterions
32. Structure of securinine hydrobromide dihydrate and the molecular structure of securinine
33. Crystal structure and quantum electronic analysis of pitrazepin, a γ-aminobutyric acid (GABA) receptor antagonist
34. CHARMm: A program for macromolecular energy, minimization, and dynamics calculations
35. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water
36. Classification of some GABA antagonists with regard to site of action and potency in slices of rat cuneate nucleus
37. Securinine alkaloids: A new class of GABA receptor antagonists
38. A antagonists
39. A antagonist
40. GABA agonists. Resolution, absolute stereochemistry, and enantioselectivity of (S)-(+)- and (R)-(-)-dyhydromuscimol
41. A receptors and GABA uptake
42. Heterocyclic analogues of GABA: Chemistry, molecular pharmacology and therapeutic aspects
43. GABA synaptic mechanisms: Stereochemical and conformational requirements