Sequential virtual screening approach to the identification of small organic molecules as potential BACE-1 inhibitors.
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.
International School for Advanced Studies (ISAS/SISSA), Via Beirut 2-4, Trieste, Italy.
Gianpaolo
G
Chiriano
Andrea
A
Sartini
Francesca
F
Mancini
Vincenza
V
Andrisano
Maria L
ML
Bolognesi
Marinella
M
Roberti
Maurizio
M
Recanatini
Paolo
P
Carloni
Andrea
A
Cavalli
D053829:Amyloid Precursor Protein Secretases / Q000037:antagonists & inhibitors*; D016282:Aspartic Acid Endopeptidases / Q000037:antagonists & inhibitors*; D015195:Drug Design; D004353:Drug Evaluation, Preclinical; D004789:Enzyme Activation / Q000187:drug effects; D004791:Enzyme Inhibitors / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D008958:Models, Molecular; D009930:Organic Chemicals / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology
D004791:Enzyme Inhibitors; D009930:Organic Chemicals; D053829:Amyloid Precursor Protein Secretases; D016282:Aspartic Acid Endopeptidases; C509280:BACE1 protein, human