Indirubin derivatives and analogs comprise a significant\ngroup of ATP-competitive inhibitors. The inhibitory\neffects of ChEMBL474807 (1-(4-amino-1,2,5-oxadiazol-3-\nyl)-5-(piperidin-1-ylmethyl)-N?-(pyridin-4-ylmethylene)-1H-\n1,2,3-triazole-4-carbohydrazide) on two enzymes, namely\nglycogen synthase kinase-3? (GSK-3?) and cyclindependent\nkinase-2 (CDK-2), were analyzed. The close resemblance\nof the amino acid sequences of these two enzymes\n(with 25 % identity and 41 % similarity) explains why\nindirubin derivatives are inhibitors of both of the enzymes\nstudied. The docking and molecular dynamics investigation\nperformed here led to the identification of the interactions\nresponsible for stabilizing the ligand ChEMBL474807 at the\nactive sites of the enzymes considered. The structural and\nenergetic data collected during our investigations clearly indicate\nthat there are important differences in the behavior of the\nligand at the two active sites investigated here.
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