3-(4-Aminobutyn-1-yl)pyridines: Binding at α4β2 nicotinic cholinergic receptors

Bioorganic and Medicinal Chemistry Letters

Volumn 14, Issue 2, 2004, Pages 523-526

  Dogruer, Deniz ^a   Lee, Mase ^a   Dukat, Malgorzata ^a   Damaj, M Imad ^a   Martin, Billy R ^a   Glennon, Richard A ^a  

^a VIRGINIA COMMONWEALTH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

3 (4 AMINOBUTYN 1 YL)PYRIDINE DERIVATIVE; ALPHA4BETA2 NICOTINIC CHOLINERGIC RECEPTOR; AMINE; ETHER DERIVATIVE; NICOTINIC RECEPTOR; PYRIDINE DERIVATIVE; PYRIDYLBUTYNYLAMINE; UNCLASSIFIED DRUG;

CONFERENCE PAPER; MOLECULAR DYNAMICS; MOLECULAR MODEL; RECEPTOR AFFINITY; RECEPTOR BINDING;

EID: 0347360256     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2003.10.033     Document Type: Conference Paper

References (20)

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20. Modeling studies. Studies were conducted using SYBYL (SYBYL Molecular Modeling Package, Version 6.8; Tripos Inc.: St. Louis, MO, USA, 2001). The structure of 6a was built using standard bond lengths and angles within the BUILD/SKETCH molecule command followed by molecular mechanics minimization (MINIMIZE) and calculation of charges by the Gasteiger-Huckel algorithm. Conformational search was performed using the SYSTEMATIC SEARCH command; the four rotatable bonds were rotated in 30°-increments starting at 0°. For evaluation of vector models, an a-b distance constraint of 7-8 Å was introduced. Results were ANALYZED with the SYSTEMATIC SEARCH command. A total of 791 conformers were identified, of which only the 24 lowest energy conformers were considered.