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In Silico Investigation of Potential mTOR Inhibitors from Traditional Chinese Medicine for Treatment of Leigh Syndrome
Joint Authors
Lee, Wen-Yuan
Chen, Calvin Yu-Chian
Chen, Calvin Yu-Chian
Chen, Kuan-Chung
Source
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-9, 9 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-06-23
Country of Publication
Egypt
No. of Pages
9
Main Subjects
Abstract EN
A recent research demonstrates that the inhibition of mammalian target of rapamycin (mTOR) improves survival and health for patients with Leigh syndrome.
mTOR proteins can be treated as drug target proteins against Leigh syndrome and other mitochondrial disorders.
In this study, we aim to identify potent TCM compounds from the TCM Database@Taiwan as lead compounds of mTOR inhibitors.
PONDR-Fit protocol was employed to predict the disordered disposition in mTOR protein before virtual screening.
After virtual screening, the MD simulation was employed to validate the stability of interactions between each ligand and mTOR protein in the docking poses from docking simulation.
The top TCM compounds, picrasidine M and acerosin, have higher binding affinities with target protein in docking simulation than control.
There have H-bonds with residues Val2240 and π interactions with common residue Trp2239.
After MD simulation, the top TCM compounds maintain similar docking poses under dynamic conditions.
The top two TCM compounds, picrasidine M and acerosin, were extracted from Picrasma quassioides (D.
Don) Benn.
and Vitex negundo L.
Hence, we propose the TCM compounds, picrasidine M and acerosin, as potential candidates as lead compounds for further study in drug development process with the mTOR protein against Leigh syndrome and other mitochondrial disorders.
American Psychological Association (APA)
Chen, Kuan-Chung& Chen, Calvin Yu-Chian& Lee, Wen-Yuan& Chen, Calvin Yu-Chian. 2014. In Silico Investigation of Potential mTOR Inhibitors from Traditional Chinese Medicine for Treatment of Leigh Syndrome. BioMed Research International،Vol. 2014, no. 2014, pp.1-9.
https://search.emarefa.net/detail/BIM-448867
Modern Language Association (MLA)
Chen, Kuan-Chung…[et al.]. In Silico Investigation of Potential mTOR Inhibitors from Traditional Chinese Medicine for Treatment of Leigh Syndrome. BioMed Research International No. 2014 (2014), pp.1-9.
https://search.emarefa.net/detail/BIM-448867
American Medical Association (AMA)
Chen, Kuan-Chung& Chen, Calvin Yu-Chian& Lee, Wen-Yuan& Chen, Calvin Yu-Chian. In Silico Investigation of Potential mTOR Inhibitors from Traditional Chinese Medicine for Treatment of Leigh Syndrome. BioMed Research International. 2014. Vol. 2014, no. 2014, pp.1-9.
https://search.emarefa.net/detail/BIM-448867
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-448867