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ROCK Kinase Targeted Library

Rho-associated protein kinases (ROCK) are serine/threonine kinases involved in numerous cellular motility regulation processes from cell migration to cellular contractility and control of the amount of microfilaments.

ROCK1 and ROCK2 isoforms have been used as targets in virtual screening performed by Life Chemicals with Schrödinger software that has also been used for preparation of protein molecule conformations. Both ROCK kinase structures (PDB IDs: 2ESM and 4L6Q) were optimized with  protein preparation tool. At the same time, a number of known ROCK1 and ROCK2 inhibitors with IC50 lower than 1.5 µM from ChEMBL were processed with LigPrep module to generate 3D conformers with different pH states (Epik). Further, all docking procedures were carried out with Glide (Fig. 1). Several H-bond constraints and hydrophobic regions were defined and were applied during the docking stage. Based on docking score values, the docked compounds from Life Chemicals Stock Collection were narrowed down according to the range of score values obtained from the docking of test compounds from ChEMBL.

Total number of compounds in the library: 1,360.

ChEMBL1083074 bound to ROCK1 (left) and ChEMBL1667963 bound to ROCK2 (right)

Fig. 1. Docking of known inhibitors: ChEMBL1083074 in the binding site of ROCK1 (left) and ChEMBL1667963 in the binding site of ROCK2 (right).

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