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BioMed Research International
Volume 2014 (2014), Article ID 798742, 17 pages
Research Article

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

1Department of Biomedical Informatics, Asia University, Taichung 41354, Taiwan
2Department of Medicine, China Medical University, Taichung 40402, Taiwan
3Research Center for Chinese Medicine & Acupuncture, China Medical University, Taichung 40402, Taiwan
4Human Genetic Center, Department of Medical Research, China Medical University Hospital, Taichung 40447, Taiwan

Received 21 February 2014; Revised 5 March 2014; Accepted 5 March 2014; Published 19 June 2014

Academic Editor: Chung Y. Hsu

Copyright © 2014 Hsin-Chieh Tang and Calvin Yu-Chian Chen. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


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.