the experimentally tested model compound is docked computationally to the active site of the MAO-B enzyme. The AutoDock 3.0.5 program is employed to perform automated molecular docking. The free energies of binding and inhibition constants (Ki) of the docked compounds are calculated by the Lamarckian Genetic Algorithm of AutoDock 3.0.5. Excellent to good correlations between the calculated and experimental Ki values are obtained
administration of the irreversible and selective MAO-B inhibitor selegiline does not produce any increase in 5-hydroxytryptamine syndrome in the 5-hydroxytryptamine-treated rats, compared with the saline control
Discovery, biological evaluation, and structure-activity and -selectivity relationships of 6'-substituted (E)-2-(benzofuran-3(2H)-ylidene)-N-methylacetamides, a novel class of potent and selective monoamine oxidase inhibitors
Pisani, L.; Barletta, M.; Soto-Otero, R.; Nicolotti, O.; Mendez-Alvarez, E.; Catto, M.; Introcaso, A.; Stefanachi, A.; Cellamare, S.; Altomare, C.; Carotti, A.
Human UDP-glucuronosyltransferase (UGT) 2B10: validation of cotinine as a selective probe substrate, inhibition by UGT enzyme-selective inhibitors and antidepressant and antipsychotic drugs, and structural determinants of enzyme inhibition