Comparative molecular dynamics simulations of the potent synthetic classical cannabinoid ligand AMG3 in solution and at binding site of the CB1 and CB2 receptors

Bioorganic and Medicinal Chemistry

Volumn 16, Issue 15, 2008, Pages 7377-7387

  Durdagi, Serdar ^a,b   Reis, Heribert ^a   Papadopoulos, Manthos G ^a   Mavromoustakos, Thomas ^a,c  

^a INSTITUTE OF BIOLOGY   (Greece)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

^c UNIVERSITY OF ATHENS   (Greece)

Author keywords

8 THC; AMG3; Cannabinoids; CB1 and CB2 receptors; Conformational analysis; Molecular dynamics simulations

Indexed keywords

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

ARTICLE; BINDING AFFINITY; BINDING SITE; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPARATIVE MOLECULAR SIMILARITY INDICES ANALYSIS; COMPARATIVE STUDY; CONFORMATION; DRUG DESIGN; MOLECULAR DYNAMICS; SIMULATION; STRUCTURE ANALYSIS;

CANNABINOIDS; COMPUTER SIMULATION; DRUG DESIGN; MODELS, MOLECULAR; MOLECULAR STRUCTURE; PROTEIN BINDING; RECEPTOR, CANNABINOID, CB1; RECEPTOR, CANNABINOID, CB2; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 48449083483     PISSN: 09680896     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.bmc.2008.06.019     Document Type: Article

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