Combined 3D QSAR and molecular docking studies to reveal novel cannabinoid ligands with optimum binding activity

Bioorganic and Medicinal Chemistry Letters

Volumn 17, Issue 24, 2007, Pages 6754-6763

  Durdagi, Serdar ^a,b   Papadopoulos, Manthos G ^a   Papahatjis, Demetris P ^a   Mavromoustakos, Thomas ^a,c  

^a INSTITUTE OF BIOLOGY   (Greece)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

^c UNIVERSITY OF ATHENS   (Greece)

Author keywords

3D QSAR; Cannabinoids; CoMSIA; Molecular docking

Indexed keywords

2 (6A,7,10,10A TETRAHYDRO 6,6,9 TRIMETHYLHYDROXY 6H DIBENZO[B,D]PYRANYL) 2 HEXYL 1,3 DITHIOLANE; ANALGESIC AGENT; CANNABINOID 1 RECEPTOR; CANNABINOID RECEPTOR AFFECTING AGENT; THIOL DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; CALCULATION; DRUG CONFORMATION; DRUG DESIGN; DRUG RECEPTOR BINDING; DRUG STRUCTURE; GEOMETRY; MOLECULAR DOCKING; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS;

BINDING SITES; CANNABINOIDS; IMAGING, THREE-DIMENSIONAL; LIGANDS; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, BIOLOGICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTOR, CANNABINOID, CB1; SOFTWARE;

EID: 35848932987     PISSN: 0960894X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmcl.2007.10.044     Document Type: Article

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