Rational Development of MAGL Inhibitors
Carlotta Granchi1, Flavio Rizzolio2,3, Isabella Caligiuri2
1Department of Pharmacy, University of Pisa, Pisa, Italy.
Abstract:
Hit identification and hit-to-lead optimization are key steps of the early drug discovery program. Starting from the X-ray crystal structure of the human monoacylglycerol lipase (hMAGL), we herein describe the computational and experimental procedures that we applied for identifying and optimizing a new active inhibitor of this target enzyme. A receptor-based virtual screening method is reported in details, together with enzymatic assays and a first round of hit optimization.
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