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Fig. 6 | Molecular Medicine

Fig. 6

From: Discovery of vanoxerine dihydrochloride as a CDK2/4/6 triple-inhibitor for the treatment of human hepatocellular carcinoma

Fig. 6

Structural analysis of the predicted conformation of vanoxerinedihydrochloride in CDK2/4/6 revealed critical binding interactions. a The depicted two-dimensional structure of vanoxerinedihydrochloride. The predicted binding conformation in complex with b CDK2, c CDK4, and d CDK6. According to the docking result, vanoxerinedihydrochloride binds to CDK2 through hydrophobic contacts with ILE10, LYS33, VAL64, PHE80 and ALA144, a salt bridge with ASP145 and a halogen bond with GLU81. It interacts with CDK4 through two salt bridges with ASP104, a π interaction with LYS40, and a halogen bond with PHE98. It binds to CDK6 through a hydrogen bond with ILE19, a salt bridge with ASP104 and a π interaction with PHE98

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Molecular Medicine

ISSN: 1528-3658