Molecular modeling studies to characterize N-phenylpyrimidin-2-amine selectivity for CDK2 and CDK4 through 3D-QSAR and molecular dynamics simulations

CDK2 is a promising target for the development of anti-cancer agents. It is not an easy task to design CDK2-selective inhibitors which do not exhibit activity for other CDK family members, particularly CDK4, due to a high degree of structural homology among CDK family members. In this study, 4-subst...

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Veröffentlicht in:	Molecular bioSystems 2016-01, Vol.12 (4), p.1250-1268
Hauptverfasser:	Chohan, Tahir Ali, Chen, Jiong-Jiong, Qian, Hai-Yan, Pan, You-Lu, Chen, Jian-Zhong
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Amines - chemistry Amines - pharmacology Amino Acids - chemistry Binding Sites Cyclin-Dependent Kinase 2 - antagonists & inhibitors Cyclin-Dependent Kinase 2 - chemistry Cyclin-Dependent Kinase 4 - antagonists & inhibitors Cyclin-Dependent Kinase 4 - chemistry Humans Hydrogen Bonding Hydrophobic and Hydrophilic Interactions Ligands Models, Molecular Molecular Conformation Molecular Docking Simulation Molecular Dynamics Simulation Protein Binding Protein Kinase Inhibitors - chemistry Protein Kinase Inhibitors - pharmacology Quantitative Structure-Activity Relationship Static Electricity
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