Caspase 2 (CASP2, CASP-2, ICH1, NEDD-2, NEDD2, PPP1R57) is an initiator caspase for cellular apoptosis. It is also involved in several other vital processes including oxidative stress responses, regulation of cell cycle checkpoints, autophagy and senescence. Disorders of CASP2 activity are observed at obesity, metabolic syndrome, nonalcoholic fatty liver disease and cancer [1, 2]. Therefore, small molecule compounds modulating CASP2 activity may have significant therapeutic potential.

OTAVAchemicals offers Caspase 2 Targeted Library (480 compounds in total). It is a special screening collection containing drug-like compounds with predicted inhibiting activity against CASP2. The library has been accurately designed with combined of two receptor-based approaches – pharmacophore screening and molecular docking. Nine pharmacophore models with different combinations of pharmacophore features and excluded volumes (on hydrogen atoms of the amino acid residues of the active center) were constructed using crystal of CASP2 with it peptide-like inhibitor (PDB ID: 1PYO) [3]. Top-scored compounds resulted from pharmacophore screening further were docked in the same crystal. Final selection of compounds has been made with docking score cut-off filtering, inspection of intermolecular hydrophobic contacts and hydrogen bonds with key active sites residues.

This library provides an excellent basis for drug discovery projects related with caspase 2.

The summary of the Caspase 2 Targeted Library characteristics:

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