In this letter, we report on the sequential application of two different in silico screening approaches combined with bioassays aimed at the identification of small organic molecules as potential BACE-1 inhibitors. Two hits endowed of micromolar inhibitory potency were selected, and the binding mode of the most potent compound was further characterized through docking simulations.
Sequential Virtual Screening Approach to the Identification of Small Organic Molecules as Potential BACE-1 Inhibitors / Chiriano G.; Sartini A.; Mancini F.; Andrisano V.; Bolognesi M. L.; Roberti M.; Recanatini M.; Carloni P.; Cavalli A.. - In: CHEMICAL BIOLOGY & DRUG DESIGN. - ISSN 1747-0277. - STAMPA. - 77:(2011), pp. 268-271. [10.1111/j.1747-0285.2011.01087.x]
Sequential Virtual Screening Approach to the Identification of Small Organic Molecules as Potential BACE-1 Inhibitors
MANCINI, FRANCESCA;ANDRISANO, VINCENZA;BOLOGNESI, MARIA LAURA;ROBERTI, MARINELLA;RECANATINI, MAURIZIO;CAVALLI, ANDREA
2011
Abstract
In this letter, we report on the sequential application of two different in silico screening approaches combined with bioassays aimed at the identification of small organic molecules as potential BACE-1 inhibitors. Two hits endowed of micromolar inhibitory potency were selected, and the binding mode of the most potent compound was further characterized through docking simulations.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
