A 3D QSAR study of monoamino oxidase-B inhibitors using the chemical function based pharmacophore generation approach

A molecular modelling study was performed using the CATALYST software packa ge on a dataset of 100 thiosemicarbazide and thiazole derivatives acting as MAO-B irreversible inhibitors in order to, (i) better elucidate the possib le role of the ligand features which are significant for binding and (ii) g enerate chemical features based pharmacophore models which were subsequentl y used as 3D queries for database searching. Based on known MAO-B inhibitors, pharmacophore hypotheses were created in o rder to find similarities between the thiazoles and thiosemicarbazides and identify the key sub-structures most likely to be significant for high MAO- B inhibitory activity.