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Sequential Virtual Screening Approach to the Identification of Small Organic Molecules as Potential BACE‐1 Inhibitors
Author(s) -
Chiriano Gianpaolo,
Sartini Andrea,
Mancini Francesca,
Andrisano Vincenza,
Bolognesi Maria L.,
Roberti Marinella,
Recanatini Maurizio,
Carloni Paolo,
Cavalli Andrea
Publication year - 2011
Publication title -
chemical biology and drug design
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.59
H-Index - 77
eISSN - 1747-0285
pISSN - 1747-0277
DOI - 10.1111/j.1747-0285.2011.01087.x
Subject(s) - in silico , virtual screening , chemistry , small molecule , docking (animal) , combinatorial chemistry , bioassay , computational biology , identification (biology) , molecule , drug discovery , biochemistry , biology , organic chemistry , medicine , genetics , botany , nursing , gene
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.