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. 2018:1824:335-346.
doi: 10.1007/978-1-4939-8630-9_20.

Rational Development of MAGL Inhibitors

Carlotta Granchi  1 , Flavio Rizzolio  2   3 , Isabella Caligiuri  2 , Marco Macchia  1 , Adriano Martinelli  1 , Filippo Minutolo  1 , Tiziano Tuccinardi  4
Affiliations

Rational Development of MAGL Inhibitors

Carlotta Granchi et al. Methods Mol Biol. 2018.

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.

Keywords: Hit identification; Hit-to-lead optimization; MAGL; Monoacylglycerol lipase inhibitors; Virtual screening.

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