Valeria Catalani, Giuseppe Floresta, Michelle Botha, John Martin Corkery, Amira Guirguis, Alessandro Vento, Vincenzo Abbate, Fabrizio Schifano
Currently, increasing availability and popularity of designer benzodiazepines (DBZDs) constitutes a primary threat to public health. To assess this threat, the biological activity/potency of DBZDs was investigated using in silico studies. Specific Quantitative Structure Activity Relationship (QSAR) models were developed in Forge™ for the prediction of biological activity (IC50 ) on the γ-aminobutyric acid A receptor (GABA-AR) of previously identified classified and unclassified DBDZs. A set of new potential ligands resulting from scaffold hopping studies conducted with MOE® was also evaluated...
January 2023: Chemical Biology & Drug Design