Insights into the Molecular Requirements for the Anti-obesity Activity of a Series of CB1 Ligands
- WEBER, Karen C.
- LIMA, Emmanuela F. de
- MELLO, Paula H. de
- SILVA, Alberico B. F. da
- HONORIO, Kathia M.
DOIAbstract
Two-dimensional and 3D quantitative structure-activity relationships studies were performed on a series of diarylpyridines that acts as cannabinoid receptor ligands by means of hologram quantitative structure-activity relationships and comparative molecular field analysis methods. The quantitative structure-activity relationships models were built using a data set of 52 CB1 ligands that can be used as anti-obesity agents. Significant correlation coefficients (hologram quantitative structure-activity relationships: r 2 = 0.91, q 2 = 0.78; comparative molecular field analysis: r 2 = 0.98, q 2 = 0.77) were obtained, indicating the potential of these 2D and 3D models for untested compounds. The models were then used to predict the potency of an...