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IN SILICO STUDY ON THE MECHANISM OF ACTION OF VERNONIA AMYGDALINA ASTERACEAE IN TREATING TYPE 2 DIABETES
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Abstract
Objectives: To explore the mechanism of action of Vernonia Amygdalina (VA) Asteraceae at an atomic level. Methods: In silico techniques, including network pharmacology and molecular docking, were used to predict the molecular mechanism of VA by identifying potential therapeutic targets of VA in diabetes. The important network, consisting of the compound - target network, protein- protein interaction network, and hub target-pathway network, was developed using Cytoscape 3.9.0. Molecular docking using Autodock Vina 1.1.2 was conducted to identify the potential targets and compounds of VA related to the anti-diabetes bioactivity of VA. Results: Insulin resistance was explored as the main mechanism of anti-diabetes of VA. The potential compounds including P1 (luteolin), P5 (scutellarein), P15 (6.8-diprenylnaringenin), P16 (eriodictyol), P25 (ononin), T20 (aglycon của vernoniamyosid D) and five molecular targets (EP300, EGFR, MAPK8, SRC, TNFα) were identified. Conclusion: Through network pharmacology and molecular docking, insulin sensitivity was considered the main molecular mechanism of VA against type 2 diabetes.
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Keywords
In silico, Vernonia amygdalina Asteraceae, Type 2 diabetes, Network pharmacology, Molecular docking, Molecular mechanism
References
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