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In Silico Investigation of Potential Pyruvate Kinase M2 Regulators from Traditional Chinese Medicine against Cancers
Joint Authors
Chen, Kuen-Bao
Chen, Calvin Yu-Chian
Chen, Calvin Yu-Chian
Chen, Kuan-Chung
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-14, 14 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-06-25
Country of Publication
Egypt
No. of Pages
14
Main Subjects
Abstract EN
A recent research in cancer research demonstrates that tumor-specific pyruvate kinase M2 (PKM2) plays an important role in chromosome segregation and mitosis progression of tumor cells.
To improve the drug development of TCM compounds, we aim to identify potent TCM compounds as lead compounds of PKM2 regulators.
PONDR-Fit protocol was utilized to predict the disordered disposition in the binding domain of PKM2 protein before virtual screening as the disordered structure in the protein may cause the side effect and downregulation of the possibility of ligand to bind with target protein.
MD simulation was performed to validate the stability of interactions between PKM2 proteins and each ligand after virtual screening.
The top TCM compounds, saussureamine C and precatorine, extracted from Lycium chinense Mill.
and Abrus precatorius L., respectively, have higher binding affinities with target protein in docking simulation than control.
They have stable H-bonds with residues A:Lys311 and some other residues in both chains of PKM2 protein.
Hence, we propose the TCM compounds, saussureamine C and precatorine, as potential candidates as lead compounds for further study in drug development process with the PKM2 protein against cancer.
American Psychological Association (APA)
Chen, Kuan-Chung& Chen, Kuen-Bao& Chen, Calvin Yu-Chian& Chen, Calvin Yu-Chian. 2014. In Silico Investigation of Potential Pyruvate Kinase M2 Regulators from Traditional Chinese Medicine against Cancers. BioMed Research International،Vol. 2014, no. 2014, pp.1-14.
https://search.emarefa.net/detail/BIM-453086
Modern Language Association (MLA)
Chen, Kuan-Chung…[et al.]. In Silico Investigation of Potential Pyruvate Kinase M2 Regulators from Traditional Chinese Medicine against Cancers. BioMed Research International No. 2014 (2014), pp.1-14.
https://search.emarefa.net/detail/BIM-453086
American Medical Association (AMA)
Chen, Kuan-Chung& Chen, Kuen-Bao& Chen, Calvin Yu-Chian& Chen, Calvin Yu-Chian. In Silico Investigation of Potential Pyruvate Kinase M2 Regulators from Traditional Chinese Medicine against Cancers. BioMed Research International. 2014. Vol. 2014, no. 2014, pp.1-14.
https://search.emarefa.net/detail/BIM-453086
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-453086