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Finding Inhibitors of Mutant Superoxide Dismutase-1 for Amyotrophic Lateral Sclerosis Therapy from Traditional Chinese Medicine
Joint Authors
Chen, Calvin Yu-Chian
Chen, Calvin Yu-Chian
Chang, Tung-Ti
Huang, Hung-Jin
Source
Evidence-Based Complementary and Alternative Medicine
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-05-21
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
Superoxide dismutase type 1 (SOD1) mutations cause protein aggregation and decrease protein stability, which are linked to amyotrophic lateral sclerosis (ALS) disease.
This research utilizes the world’s largest traditional Chinese medicine (TCM) database to search novel inhibitors of mutant SOD1, and molecular dynamics (MD) simulations were used to analyze the stability of protein that interacted with docked ligands.
Docking results show that hesperidin and 2,3,5,4′-tetrahydroxystilbene-2-O-β-D-glucoside (THSG) have high affinity to mutant SOD1 and then dopamine.
For MD simulation analysis, hesperidin and THSG displayed similar value of RMSD with dopamine, and the migration analysis reveals stable fluctuation at the end of MD simulation time.
Interestingly, distance between the protein and ligand has distinct difference, and hesperidin changes the position from initial binding site to the other place.
In flexibility of residues analysis, the secondary structure among all complexes does not change, indicating that the structure are not affect ligand binding.
The binding poses of hesperidin and THSG are similar to dopamine after molecular simulation.
Our result indicated that hesperidin and THSG might be potential lead compound to design inhibitors of mutant SOD1 for ALS therapy.
American Psychological Association (APA)
Huang, Hung-Jin& Chang, Tung-Ti& Chen, Calvin Yu-Chian& Chen, Calvin Yu-Chian. 2014. Finding Inhibitors of Mutant Superoxide Dismutase-1 for Amyotrophic Lateral Sclerosis Therapy from Traditional Chinese Medicine. Evidence-Based Complementary and Alternative Medicine،Vol. 2014, no. 2014, pp.1-12.
https://search.emarefa.net/detail/BIM-1035110
Modern Language Association (MLA)
Huang, Hung-Jin…[et al.]. Finding Inhibitors of Mutant Superoxide Dismutase-1 for Amyotrophic Lateral Sclerosis Therapy from Traditional Chinese Medicine. Evidence-Based Complementary and Alternative Medicine No. 2014 (2014), pp.1-12.
https://search.emarefa.net/detail/BIM-1035110
American Medical Association (AMA)
Huang, Hung-Jin& Chang, Tung-Ti& Chen, Calvin Yu-Chian& Chen, Calvin Yu-Chian. Finding Inhibitors of Mutant Superoxide Dismutase-1 for Amyotrophic Lateral Sclerosis Therapy from Traditional Chinese Medicine. Evidence-Based Complementary and Alternative Medicine. 2014. Vol. 2014, no. 2014, pp.1-12.
https://search.emarefa.net/detail/BIM-1035110
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1035110