Abstract:The structure‐based virtual screening (SBVS) has gained immense importance in early drug discovery. Herein, we report the SBVS‐driven identification of new cholinesterase inhibitors from a library of FDA‐approved small molecule drugs (n=1760). The in vitro validation of top SBVS hits provided azelastine, dronedarone, and iloperidone as acetylcholinesterase (AChE) inhibitors with IC50 values of 9.2, 18.2, and 23.0 μM, respectively. The in vitro screening of top actives in the butyrylcholinesterase (BChE) inhibi… Show more
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