Drug Design of Cyclin-Dependent Kinase 2 Inhibitor for Melanoma from Traditional Chinese Medicine

One has found an important cell cycle controller. This guard can decide the cell cycle toward proliferation or quiescence. Cyclin-dependent kinase 2 (CDK2) is a unique target among the CDK family in melanoma therapy. We attempted to find out TCM compounds from TCM Database@Taiwan that have the abili...

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Bibliographic Details
Published in:BioMed research international 2014-01, Vol.2014 (2014), p.1-17
Main Authors: Tang, Hsin-Chieh, Chen, Calvin Yu-Chian
Format: Article
Language:English
Subjects:
Antimitotic agents
Antineoplastic agents
Berberine Alkaloids - chemistry
Berberine Alkaloids - therapeutic use
Binding sites
Biomedical research
Cell cycle
Cell Cycle Checkpoints - drug effects
Cell Proliferation - drug effects
Chinese medicine
Cyclin-Dependent Kinase 2 - antagonists & inhibitors
Cyclin-Dependent Kinase 2 - chemistry
Cyclin-dependent kinases
Drug Design
Enzyme Inhibitors - chemistry
Enzyme Inhibitors - therapeutic use
Genes
Health aspects
Humans
Kinases
Medical research
Medicine, Chinese
Medicine, Chinese Traditional
Melanoma
Melanoma - drug therapy
Melanoma - pathology
Molecular Dynamics Simulation
Quantitative Structure-Activity Relationship
Skin cancer
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Summary:One has found an important cell cycle controller. This guard can decide the cell cycle toward proliferation or quiescence. Cyclin-dependent kinase 2 (CDK2) is a unique target among the CDK family in melanoma therapy. We attempted to find out TCM compounds from TCM Database@Taiwan that have the ability to inhibit the activity of CDK2 by systems biology. We selected Tetrahydropalmatine, Reserpiline, and (+)-Corydaline as the candidates by docking and screening results for further survey. We utilized support vector machine (SVM), multiple linear regression (MLR) models and Bayesian network for validation of predicted activity. By overall analysis of docking results, predicted activity, and molecular dynamics (MD) simulation, we could conclude that Tetrahydropalmatine, Reserpiline, and (+)-Corydaline had better binding affinity than the control. All of them had the ability to inhibit the activity of CDK2 and might have the opportunity to be applied in melanoma therapy.
ISSN:2314-6133
2314-6141
DOI:10.1155/2014/798742