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Molecular Drug Discovery of Single Ginsenoside Compounds as a Potent Bruton’s Tyrosine Kinase Inhibitor
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 mark...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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MDPI
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7247683/ https://www.ncbi.nlm.nih.gov/pubmed/32357562 http://dx.doi.org/10.3390/ijms21093065 |
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author | Lee, Keun Woo Lee, Woong Hee Han, Baek-Soo Lee, Jin Ha Doo, Eun Kyung Kim, Jeong-Hwan |
author_facet | Lee, Keun Woo Lee, Woong Hee Han, Baek-Soo Lee, Jin Ha Doo, Eun Kyung Kim, Jeong-Hwan |
author_sort | Lee, Keun Woo |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-7247683 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-72476832020-06-10 Molecular Drug Discovery of Single Ginsenoside Compounds as a Potent Bruton’s Tyrosine Kinase Inhibitor Lee, Keun Woo Lee, Woong Hee Han, Baek-Soo Lee, Jin Ha Doo, Eun Kyung Kim, Jeong-Hwan Int J Mol Sci Article 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. MDPI 2020-04-26 /pmc/articles/PMC7247683/ /pubmed/32357562 http://dx.doi.org/10.3390/ijms21093065 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Lee, Keun Woo Lee, Woong Hee Han, Baek-Soo Lee, Jin Ha Doo, Eun Kyung Kim, Jeong-Hwan Molecular Drug Discovery of Single Ginsenoside Compounds as a Potent Bruton’s Tyrosine Kinase Inhibitor |
title | Molecular Drug Discovery of Single Ginsenoside Compounds as a Potent Bruton’s Tyrosine Kinase Inhibitor |
title_full | Molecular Drug Discovery of Single Ginsenoside Compounds as a Potent Bruton’s Tyrosine Kinase Inhibitor |
title_fullStr | Molecular Drug Discovery of Single Ginsenoside Compounds as a Potent Bruton’s Tyrosine Kinase Inhibitor |
title_full_unstemmed | Molecular Drug Discovery of Single Ginsenoside Compounds as a Potent Bruton’s Tyrosine Kinase Inhibitor |
title_short | Molecular Drug Discovery of Single Ginsenoside Compounds as a Potent Bruton’s Tyrosine Kinase Inhibitor |
title_sort | molecular drug discovery of single ginsenoside compounds as a potent bruton’s tyrosine kinase inhibitor |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7247683/ https://www.ncbi.nlm.nih.gov/pubmed/32357562 http://dx.doi.org/10.3390/ijms21093065 |
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