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Network pharmacology and molecular docking analysis reveals the mechanism of asiaticoside on COVID-19

BACKGROUND: Asiaticoside (AS) is a saponin extracted from the traditional Chinese herbal medicine Centella Asiatica, which has the effects of reducing inflammatory infiltration and anti-oxidation in pneumonia and combating pulmonary fibrosis. We hypothesize that AS might have therapeutic potential f...

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Autores principales: Huang, Jia, Zhou, Xiaobo, Gong, Yiyi, Chen, Jun, Yang, Yali, Liu, Ke
Formato: Online Artículo Texto
Lenguaje:English
Publicado: AME Publishing Company 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908115/
https://www.ncbi.nlm.nih.gov/pubmed/35280425
http://dx.doi.org/10.21037/atm-22-51
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author Huang, Jia
Zhou, Xiaobo
Gong, Yiyi
Chen, Jun
Yang, Yali
Liu, Ke
author_facet Huang, Jia
Zhou, Xiaobo
Gong, Yiyi
Chen, Jun
Yang, Yali
Liu, Ke
author_sort Huang, Jia
collection PubMed
description BACKGROUND: Asiaticoside (AS) is a saponin extracted from the traditional Chinese herbal medicine Centella Asiatica, which has the effects of reducing inflammatory infiltration and anti-oxidation in pneumonia and combating pulmonary fibrosis. We hypothesize that AS might have therapeutic potential for the treatment of the coronavirus disease 2019 (COVID-19). With the help of network pharmacology and molecular docking techniques, this study discussed the underlying molecular mechanism of AS in the treatment of COVID-19. METHODS: The molecular structure of AS was obtained from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) system. The targets of AS were achieved using PharmMapper, SwissTargetPrediction, and the Comparative Toxicogenomics Database (CTD). The targets corresponding to COVID-19 were obtained using GeneCards, Online Mendelian Inheritance in Man (OMIM), and CTD database. Then, a target protein-protein interaction (PPI) network was formed using the Search Tool for the Retrieval of Interacting Genes/Proteins (STRING) database. A network of AS, COVID-19, and their co-targets was built using Cytoscape. Afterwards, the co-targets were analyzed by Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment. Moreover, the predictions of crucial targets were further investigated by performing molecular docking with AS. RESULTS: A total of 45 core targets of AS were found to be engaged in the pathogenesis of COVID-19. The KEGG enrichment analysis indicated that AS might be protective against COVID-19 through inflammation- and immune-related signaling pathways, including interleukin-17 (IL-17) signaling, T helper 17 (Th17) cell differentiation pathway, Coronavirus disease-COVID-19, MAPK, the PI3K-Akt signaling pathway, and so on. The results of molecular docking showed that AS had a high affinity with those core targets. CONCLUSIONS: The beneficial effect of AS on COVID-19 might be through regulating multiple immune or inflammation-related targets and signaling pathways.
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spelling pubmed-89081152022-03-11 Network pharmacology and molecular docking analysis reveals the mechanism of asiaticoside on COVID-19 Huang, Jia Zhou, Xiaobo Gong, Yiyi Chen, Jun Yang, Yali Liu, Ke Ann Transl Med Original Article BACKGROUND: Asiaticoside (AS) is a saponin extracted from the traditional Chinese herbal medicine Centella Asiatica, which has the effects of reducing inflammatory infiltration and anti-oxidation in pneumonia and combating pulmonary fibrosis. We hypothesize that AS might have therapeutic potential for the treatment of the coronavirus disease 2019 (COVID-19). With the help of network pharmacology and molecular docking techniques, this study discussed the underlying molecular mechanism of AS in the treatment of COVID-19. METHODS: The molecular structure of AS was obtained from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) system. The targets of AS were achieved using PharmMapper, SwissTargetPrediction, and the Comparative Toxicogenomics Database (CTD). The targets corresponding to COVID-19 were obtained using GeneCards, Online Mendelian Inheritance in Man (OMIM), and CTD database. Then, a target protein-protein interaction (PPI) network was formed using the Search Tool for the Retrieval of Interacting Genes/Proteins (STRING) database. A network of AS, COVID-19, and their co-targets was built using Cytoscape. Afterwards, the co-targets were analyzed by Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment. Moreover, the predictions of crucial targets were further investigated by performing molecular docking with AS. RESULTS: A total of 45 core targets of AS were found to be engaged in the pathogenesis of COVID-19. The KEGG enrichment analysis indicated that AS might be protective against COVID-19 through inflammation- and immune-related signaling pathways, including interleukin-17 (IL-17) signaling, T helper 17 (Th17) cell differentiation pathway, Coronavirus disease-COVID-19, MAPK, the PI3K-Akt signaling pathway, and so on. The results of molecular docking showed that AS had a high affinity with those core targets. CONCLUSIONS: The beneficial effect of AS on COVID-19 might be through regulating multiple immune or inflammation-related targets and signaling pathways. AME Publishing Company 2022-02 /pmc/articles/PMC8908115/ /pubmed/35280425 http://dx.doi.org/10.21037/atm-22-51 Text en 2022 Annals of Translational Medicine. All rights reserved. https://creativecommons.org/licenses/by-nc-nd/4.0/Open Access Statement: This is an Open Access article distributed in accordance with the Creative Commons Attribution-NonCommercial-NoDerivs 4.0 International License (CC BY-NC-ND 4.0), which permits the non-commercial replication and distribution of the article with the strict proviso that no changes or edits are made and the original work is properly cited (including links to both the formal publication through the relevant DOI and the license). See: https://creativecommons.org/licenses/by-nc-nd/4.0 (https://creativecommons.org/licenses/by-nc-nd/4.0/) .
spellingShingle Original Article
Huang, Jia
Zhou, Xiaobo
Gong, Yiyi
Chen, Jun
Yang, Yali
Liu, Ke
Network pharmacology and molecular docking analysis reveals the mechanism of asiaticoside on COVID-19
title Network pharmacology and molecular docking analysis reveals the mechanism of asiaticoside on COVID-19
title_full Network pharmacology and molecular docking analysis reveals the mechanism of asiaticoside on COVID-19
title_fullStr Network pharmacology and molecular docking analysis reveals the mechanism of asiaticoside on COVID-19
title_full_unstemmed Network pharmacology and molecular docking analysis reveals the mechanism of asiaticoside on COVID-19
title_short Network pharmacology and molecular docking analysis reveals the mechanism of asiaticoside on COVID-19
title_sort network pharmacology and molecular docking analysis reveals the mechanism of asiaticoside on covid-19
topic Original Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8908115/
https://www.ncbi.nlm.nih.gov/pubmed/35280425
http://dx.doi.org/10.21037/atm-22-51
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