Ligand-steered Modeling of the Cannabinoid Receptor 2: Successful Applications to Rationalize SAR Data of Selective CB2 Inverse Agonist and Agonist Compounds

PHATAK, SHARANGDHAR S; DIAZ, PHILIPPE; XU, J.; ASTRUC-DIAZ, FANNY; NAGUIB, MOHAMMED; CAVASOTTO, CLAUDIO N.

Houston, TX

Conferencia; 19th Keck Center Annual Research Conference "Computation in Biology: from Gene to Neuron"; 2009

In this study, the ligand-steered method wasadapted to develop models depicting two states (inactive and active) of the CB2receptor.  The models were successfullyapplied in a structure-based study to rationalize the structure-activityrelationship data of potent and selective CB2 compounds.   Ligand-steeredmodeling offers an elegant way to model a wide variety of proteins and issuited for various structure-based drug discovery applications.