Molecular drug discovery of single ginsenoside compounds as a potent Bruton’s tyrosine kinase inhibitor

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Title
Molecular drug discovery of single ginsenoside compounds as a potent Bruton’s tyrosine kinase inhibitor
Author(s)
K W Lee; W H Lee; Baek Soo Han; J H Lee; E K Doo; J H Kim
Bibliographic Citation
International Journal of Molecular Sciences, vol. 21, pp. 3065-3065
Publication Year
2020
Abstract
Bruton’s tyrosine kinase (BTK) is known as a direct regulator of inflammasome, which is an intracellular target to therapeutically modulate innate immunity. Although there is great interest in developing small molecule-based drugs with BTK inhibition, there are only a few drugs available in the market, due to the difficulty of drug discovery and the potential side effects. To select suitable drug compounds to inhibit BTK signaling, molecular drug screening bioassay processes of single ginsenosides integrated with in silico molecular simulation were performed. The experimental results for the ginsenoside compositions (Rb2 and Rb3) exhibited showed that they effectively suppressed the activity of BTK expression in a rational agreement with molecular docking calculations of the compounds against the BTK binding site. They implemented a possible inhibiting effect of BTK signaling through increasing their molecular affinity for targeting BTK, enabling them to be useful in treating BTK-mediated diseases.
Keyword
Bruton’s tyrosine kinase (BTK)BTK inhibitorDrug screeningGinsenosideMolecular dockingMolecular therapeuticsNatural products
ISSN
1422-0067
Publisher
MDPI
DOI
http://dx.doi.org/10.3390/ijms21093065
Type
Article
Appears in Collections:
Division of Research on National Challenges > Biodefense Research Center > 1. Journal Articles
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