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Network pharmacology and molecular docking-based investigations of Kochiae Fructus’s active phytomolecules, molecular targets, and pathways in treating COVID-19

COVID-19 disease is caused by SARS-CoV-2. Hyper-inflammation mediated by proinflammatory cytokines is humans’ primary etiology of SARS-CoV-2 infection. Kochiae Fructus is widely used in China as traditional Chinese medicine (TCM) to treat inflammatory diseases. Due to its anti-inflammatory propertie...

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Autores principales: Khan, Shakeel Ahmad, Lee, Terence Kin Wah
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9389148/
https://www.ncbi.nlm.nih.gov/pubmed/35992697
http://dx.doi.org/10.3389/fmicb.2022.972576
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author Khan, Shakeel Ahmad
Lee, Terence Kin Wah
author_facet Khan, Shakeel Ahmad
Lee, Terence Kin Wah
author_sort Khan, Shakeel Ahmad
collection PubMed
description COVID-19 disease is caused by SARS-CoV-2. Hyper-inflammation mediated by proinflammatory cytokines is humans’ primary etiology of SARS-CoV-2 infection. Kochiae Fructus is widely used in China as traditional Chinese medicine (TCM) to treat inflammatory diseases. Due to its anti-inflammatory properties, we hypothesized that Kochiae Fructus would be a promising therapeutic agent for COVID-19. The active phytomolecules, targets, and molecular pathways of Kochiae Fructus in treating COVID-19 have not been explored yet. Network pharmacology analysis was performed to determine the active phytomolecules, molecular targets, and pathways of Kochiae Fructus. The phytomolecules in Kochiae Fructus were retrieved from the Traditional Chinese Medicine Systems Pharmacology (TCMSP) database, and their potential targets were predicted with the SwissTargetPrediction webserver. COVID-19-related targets were recovered from the GeneCards database. Intersecting targets were determined with the VENNY tool. The Protein-protein interaction (PPI) and Molecular Complex Detection (MCODE) network analyses were constructed using the Cytoscape software. Using the DAVID tool, gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed on the intersecting targets. AutoDock Vina (version 1.2.0.) was used for molecular docking analysis. Six active phytomolecules and 165 their potential targets, 1,745 COVID-19-related targets, and 34 intersecting targets were identified. Network analysis determined 13 anti-COVID-19 core targets and three key active phytomolecules (Oleanolic acid, 9E,12Z-octadecadienoic acid, and 11,14-eicosadienoic acid). Three key pathways (pathways in cancer, the TNF signaling pathway, and lipid and atherosclerosis) and the top six anti-COVID-19 core targets (IL-6, PPARG, MAPK3, PTGS2, ICAM1, and MAPK1) were determined to be involved in the treatment of COVID-19 with active phytomolecules of Kochiae Fructus. Molecular docking analysis revealed that three key active phytomolecules of Kochiae Fructus had a regulatory effect on the identified anti-COVID-19 core targets. Hence, these findings offer a foundation for developing anti-COVID-19 drugs based on phytomolecules of Kochiae Fructus.
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spelling pubmed-93891482022-08-20 Network pharmacology and molecular docking-based investigations of Kochiae Fructus’s active phytomolecules, molecular targets, and pathways in treating COVID-19 Khan, Shakeel Ahmad Lee, Terence Kin Wah Front Microbiol Microbiology COVID-19 disease is caused by SARS-CoV-2. Hyper-inflammation mediated by proinflammatory cytokines is humans’ primary etiology of SARS-CoV-2 infection. Kochiae Fructus is widely used in China as traditional Chinese medicine (TCM) to treat inflammatory diseases. Due to its anti-inflammatory properties, we hypothesized that Kochiae Fructus would be a promising therapeutic agent for COVID-19. The active phytomolecules, targets, and molecular pathways of Kochiae Fructus in treating COVID-19 have not been explored yet. Network pharmacology analysis was performed to determine the active phytomolecules, molecular targets, and pathways of Kochiae Fructus. The phytomolecules in Kochiae Fructus were retrieved from the Traditional Chinese Medicine Systems Pharmacology (TCMSP) database, and their potential targets were predicted with the SwissTargetPrediction webserver. COVID-19-related targets were recovered from the GeneCards database. Intersecting targets were determined with the VENNY tool. The Protein-protein interaction (PPI) and Molecular Complex Detection (MCODE) network analyses were constructed using the Cytoscape software. Using the DAVID tool, gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis were performed on the intersecting targets. AutoDock Vina (version 1.2.0.) was used for molecular docking analysis. Six active phytomolecules and 165 their potential targets, 1,745 COVID-19-related targets, and 34 intersecting targets were identified. Network analysis determined 13 anti-COVID-19 core targets and three key active phytomolecules (Oleanolic acid, 9E,12Z-octadecadienoic acid, and 11,14-eicosadienoic acid). Three key pathways (pathways in cancer, the TNF signaling pathway, and lipid and atherosclerosis) and the top six anti-COVID-19 core targets (IL-6, PPARG, MAPK3, PTGS2, ICAM1, and MAPK1) were determined to be involved in the treatment of COVID-19 with active phytomolecules of Kochiae Fructus. Molecular docking analysis revealed that three key active phytomolecules of Kochiae Fructus had a regulatory effect on the identified anti-COVID-19 core targets. Hence, these findings offer a foundation for developing anti-COVID-19 drugs based on phytomolecules of Kochiae Fructus. Frontiers Media S.A. 2022-08-05 /pmc/articles/PMC9389148/ /pubmed/35992697 http://dx.doi.org/10.3389/fmicb.2022.972576 Text en Copyright © 2022 Khan and Lee. https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
spellingShingle Microbiology
Khan, Shakeel Ahmad
Lee, Terence Kin Wah
Network pharmacology and molecular docking-based investigations of Kochiae Fructus’s active phytomolecules, molecular targets, and pathways in treating COVID-19
title Network pharmacology and molecular docking-based investigations of Kochiae Fructus’s active phytomolecules, molecular targets, and pathways in treating COVID-19
title_full Network pharmacology and molecular docking-based investigations of Kochiae Fructus’s active phytomolecules, molecular targets, and pathways in treating COVID-19
title_fullStr Network pharmacology and molecular docking-based investigations of Kochiae Fructus’s active phytomolecules, molecular targets, and pathways in treating COVID-19
title_full_unstemmed Network pharmacology and molecular docking-based investigations of Kochiae Fructus’s active phytomolecules, molecular targets, and pathways in treating COVID-19
title_short Network pharmacology and molecular docking-based investigations of Kochiae Fructus’s active phytomolecules, molecular targets, and pathways in treating COVID-19
title_sort network pharmacology and molecular docking-based investigations of kochiae fructus’s active phytomolecules, molecular targets, and pathways in treating covid-19
topic Microbiology
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9389148/
https://www.ncbi.nlm.nih.gov/pubmed/35992697
http://dx.doi.org/10.3389/fmicb.2022.972576
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