In Silico Design for Adenosine Monophosphate-Activated Protein Kinase Agonist from Traditional Chinese Medicine for Treatment of Metabolic Syndromes

Adenosine monophosphate-activated protein kinase (AMPK) acts as a master mediator of metabolic homeostasis. It is considered as a significant millstone to treat metabolic syndromes including obesity, diabetes, and fatty liver. It can sense cellular energy or nutrient status by switching on the catab...

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Bibliographic Details
Published in:Evidence-based complementary and alternative medicine 2014-01, Vol.2014 (2014), p.1-16
Main Authors: Tang, Hsin-Chieh, Chen, Calvin Yu-Chian
Format: Article
Language:English
Subjects:
Adenosine
Adenosine kinase
AMP
Autophagy
Biology
Cell growth
Chemistry
Chinese medicine
Diabetes
Diabetes mellitus
Drug development
Fatty acids
Fatty liver
Glucose
Hepatocytes
Herbal medicine
Homeostasis
Kinases
Ligands
Liver
Metabolic disorders
Metabolic syndrome
Molecular chains
Molecular dynamics
Molecular structure
Nutrient status
Oxidation
Phagocytosis
Phosphorylation
Protein kinase
Proteins
Signal transduction
Simulation
Swine flu
Traditional Chinese medicine
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Summary:Adenosine monophosphate-activated protein kinase (AMPK) acts as a master mediator of metabolic homeostasis. It is considered as a significant millstone to treat metabolic syndromes including obesity, diabetes, and fatty liver. It can sense cellular energy or nutrient status by switching on the catabolic pathways. Investigation of AMPK has new findings recently. AMPK can inhibit cell growth by the way of autophagy. Thus AMPK has become a hot target for small molecular drug design of tumor inhibition. Activation of AMPK must undergo certain extent change of the structure. Through the methods of structure-based virtual screening and molecular dynamics simulation, we attempted to find out appropriate small compounds from the world’s largest TCM Database@Taiwan that had the ability to activate the function of AMPK. Finally, we found that two TCM compounds, eugenyl_beta-D-glucopyranoside and 6-O-cinnamoyl-D-glucopyranose, had the qualification to be AMPK agonist.
ISSN:1741-427X
1741-4288
DOI:10.1155/2014/928589