An effort to discover the preferred conformation of the potent AMG3 cannabinoid analog when reaching the active sites of the cannabinoid receptors

European Journal of Medicinal Chemistry

Volumn 47, Issue 1, 2012, Pages 44-51

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

^a UNIVERSITY OF CALGARY   (Canada)

^b INSTITUTE OF BIOLOGY   (Greece)

^c UNIVERSITY OF ATHENS   (Greece)

Author keywords

3D QSAR; Cannabinoids; CB1 and CB2 receptors; De novo drug design; MD simulations; Molecular Docking

Indexed keywords

[(6A,10A) 3 (2 HEXYL 1,3 DITHIOLAN 2 YL) 6,6,9 TRIMETHYL 6A,7,10,10A TETRAHYDROBENZO[C]CHROMEN 1 OL]; AMG 3; CANNABINOID 1 RECEPTOR; CANNABINOID 2 RECEPTOR; CANNABINOID DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; BINDING SITE; DRUG BINDING; DRUG CONFORMATION; DRUG DESIGN; ENZYME ACTIVE SITE; LOW ENERGY RADIATION; MOLECULAR DOCKING; MOLECULAR DYNAMICS; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

CANNABINOIDS; CATALYTIC DOMAIN; DRUG DESIGN; LIPID BILAYERS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTORS, CANNABINOID; SUBSTRATE SPECIFICITY; THERMODYNAMICS;

EID: 84855808901     PISSN: 02235234     EISSN: 17683254     Source Type: Journal    
DOI: 10.1016/j.ejmech.2011.10.015     Document Type: Article

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