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Potential Smoothened Inhibitor from Traditional Chinese Medicine against the Disease of Diabetes, Obesity, and Cancer
Joint Authors
Chen, Calvin Yu-Chian
Lee, Cheng-Chun
Chen, Calvin Yu-Chian
Chen, Kuan-Chung
Sun, Mao-Feng
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-07-01
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
Nowadays, obesity becomes a serious global problem, which can induce a series of diseases such as type 2 diabetes mellitus, cancer, cardiovascular disease, metabolic syndrome, and stoke.
For the mechanisms of diseases, the hedgehog signaling pathway plays an important role in body patterning during embryogenesis.
For this reason, smoothened homologue (Smo) protein had been indicated as the drug target.
In addition, the small-molecule Smo inhibitor had also been used in oncology clinical trials.
To improve drug development of TCM compounds, we aim to investigate the potent lead compounds as Smo inhibitor from the TCM compounds in TCM Database@Taiwan.
The top three TCM compounds, precatorine, labiatic acid, and 2,2′-[benzene-1,4-diylbis(methanediyloxybenzene-4,1-diyl)]bis(oxoacetic acid), have displayed higher potent binding affinities than the positive control, LY2940680, in the docking simulation.
After MD simulations, which can optimize the result of docking simulation and validate the stability of H-bonds between each ligand and Smo protein under dynamic conditions, top three TCM compounds maintain most of interactions with Smo protein, which keep the ligand binding stable in the binding domain.
Hence, we propose precatorine, labiatic acid, and 2,2′-[benzene-1,4-diylbis(methanediyloxybenzene-4,1-diyl)]bis(oxoacetic acid) as potential lead compounds for further study in drug development process with the Smo protein.
American Psychological Association (APA)
Chen, Kuan-Chung& Sun, Mao-Feng& Chen, Calvin Yu-Chian& Lee, Cheng-Chun& Chen, Calvin Yu-Chian. 2014. Potential Smoothened Inhibitor from Traditional Chinese Medicine against the Disease of Diabetes, Obesity, and Cancer. BioMed Research International،Vol. 2014, no. 2014, pp.1-12.
https://search.emarefa.net/detail/BIM-505166
Modern Language Association (MLA)
Chen, Kuan-Chung…[et al.]. Potential Smoothened Inhibitor from Traditional Chinese Medicine against the Disease of Diabetes, Obesity, and Cancer. BioMed Research International No. 2014 (2014), pp.1-12.
https://search.emarefa.net/detail/BIM-505166
American Medical Association (AMA)
Chen, Kuan-Chung& Sun, Mao-Feng& Chen, Calvin Yu-Chian& Lee, Cheng-Chun& Chen, Calvin Yu-Chian. Potential Smoothened Inhibitor from Traditional Chinese Medicine against the Disease of Diabetes, Obesity, and Cancer. BioMed Research International. 2014. Vol. 2014, no. 2014, pp.1-12.
https://search.emarefa.net/detail/BIM-505166
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-505166