A COMPUTATIONAL STUDY OF CANNABINOID RECEPTORS AND CANNABINOID LIGANDS.

The endocannabinoid system consists of endocannabinoids, cannabinoid receptors and enzymes that synthesise and degrade the endocannabinoids. The cannabinoid receptors (CBR) are an important class of receptors participating in various physiological processes. Many of their effects are mediated by two G protein-coupled receptors (GPCRs), (CB1) and (CB2), although additional receptors may be involved. The purpose of this paper is to present a computer modelling of the CBR and several known cannabinoid ligands aiming to determine the structure-activity relationship by using molecular docking with GOLD software. Four scoring functions provided by GOLD are used for molecular docking of the models of CBR1, its crystal structure and the known cannabinoid ligands. Significant correlations between the biological activity of the ligands and the ChemScore optimization function are established. The results obtained could be further used for in silico experiments of the interaction between CBR and cannabinoid ligands. [ABSTRACT FROM AUTHOR]