Glu-Leu (G EL) and Pro- Glu-Asn (P EN) substrate recognition motifs]]>

摘要

Graphical abstractH-bond (dark blue solid lines) and hydrophobic interactions (gray dotted lines) of compound 11 with ATP binding residues and substrate recognition site residue in the ATP binding pocket of DAPK1-CD.Display OmittedHighlights?A signaling complex DAPK1-NR2B mediates pathological process of stroke injury.?Molecular docking and Dynamics simulations suggest a potential lead compound inhibiting DAPK1 activity.?An imidazo-pyridazine based compound has been found out as a lead compound i.e., compound 11 (CID:71180865).?The lead compound showed the interactions with the residues of ATP binding sites as well as substrate-recognition motifs: GEL and PEN.展开▼