Cargando…
Network pharmacology and molecular docking to explore the mechanism of Sheng Xue Bao mixture against iron deficiency anemia
Based on network pharmacology and molecular docking, we investigated the mechanism of action of Sheng Xue Bao mixture (SXBM) in treating iron deficiency anemia (IDA). We screened the HERB and traditional Chinese medicine systems pharmacology database and analysis platform databases to identify the a...
Autores principales: | , , , , , , , |
---|---|
Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Lippincott Williams & Wilkins
2023
|
Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10508396/ https://www.ncbi.nlm.nih.gov/pubmed/37713882 http://dx.doi.org/10.1097/MD.0000000000035012 |
_version_ | 1785107526002409472 |
---|---|
author | Wang, Yun Qinqin, Huang Wang, Haixia Zhang, Hongxu Zhang, Xinhua Liu, Weiguo Xiang, Zhenhua Gu, Yuming |
author_facet | Wang, Yun Qinqin, Huang Wang, Haixia Zhang, Hongxu Zhang, Xinhua Liu, Weiguo Xiang, Zhenhua Gu, Yuming |
author_sort | Wang, Yun |
collection | PubMed |
description | Based on network pharmacology and molecular docking, we investigated the mechanism of action of Sheng Xue Bao mixture (SXBM) in treating iron deficiency anemia (IDA). We screened the HERB and traditional Chinese medicine systems pharmacology database and analysis platform databases to identify the active ingredients and targets of SXBM. The targets associated with “iron deficiency anemia” were collected from GeneCards, TTD, and OMIM databases. A component-target interaction network was constructed using Cytoscape 3.8.2. The protein-protein interaction network of candidate targets was generated using the STRING database and visualized with Cytoscape 3.8.2 software. Core modules obtained from clustering analysis were subjected to Gene Ontology and Kyoto encyclopedia of genes and genomes enrichment analysis. Finally, molecular docking validation of key targets and active components was performed using Autodock Vina software. A total of 174 active components and 111 genes were identified as potential active components and targets for IDA treatment, including quercetin, kaempferol, luteolin, beta-sitosterol, and other flavonoids as main active components. Gene Ontology enrichment analysis show that interleaved genes are enriched in 2328 biological processes, 71 cellular component expression processes, and 157 molecular function processes. Kyoto encyclopedia of genes and genomes analysis mainly envolved Prostate cancer, Hepatitis B, Kaposi sarcoma-associated herpesvirus infection, Endocrine resistance, Lipid and atherosclerosis, Central carbon metabolism in cancer, Human cytomegalovirus infection and HIF-1 signaling pathway. STAT3, SRC, PIK3R1, and GRB2 were selected as core targets. The molecular docking results demonstrated strong interactions between key components and their respective target proteins. Network pharmacological analysis suggested that SXBM could treat IDA by regulating various biological processes and related signaling pathways. It laid the foundation for further elucidating the molecular mechanism of SXBM treatment of IDA. |
format | Online Article Text |
id | pubmed-10508396 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | Lippincott Williams & Wilkins |
record_format | MEDLINE/PubMed |
spelling | pubmed-105083962023-09-20 Network pharmacology and molecular docking to explore the mechanism of Sheng Xue Bao mixture against iron deficiency anemia Wang, Yun Qinqin, Huang Wang, Haixia Zhang, Hongxu Zhang, Xinhua Liu, Weiguo Xiang, Zhenhua Gu, Yuming Medicine (Baltimore) 3800 Based on network pharmacology and molecular docking, we investigated the mechanism of action of Sheng Xue Bao mixture (SXBM) in treating iron deficiency anemia (IDA). We screened the HERB and traditional Chinese medicine systems pharmacology database and analysis platform databases to identify the active ingredients and targets of SXBM. The targets associated with “iron deficiency anemia” were collected from GeneCards, TTD, and OMIM databases. A component-target interaction network was constructed using Cytoscape 3.8.2. The protein-protein interaction network of candidate targets was generated using the STRING database and visualized with Cytoscape 3.8.2 software. Core modules obtained from clustering analysis were subjected to Gene Ontology and Kyoto encyclopedia of genes and genomes enrichment analysis. Finally, molecular docking validation of key targets and active components was performed using Autodock Vina software. A total of 174 active components and 111 genes were identified as potential active components and targets for IDA treatment, including quercetin, kaempferol, luteolin, beta-sitosterol, and other flavonoids as main active components. Gene Ontology enrichment analysis show that interleaved genes are enriched in 2328 biological processes, 71 cellular component expression processes, and 157 molecular function processes. Kyoto encyclopedia of genes and genomes analysis mainly envolved Prostate cancer, Hepatitis B, Kaposi sarcoma-associated herpesvirus infection, Endocrine resistance, Lipid and atherosclerosis, Central carbon metabolism in cancer, Human cytomegalovirus infection and HIF-1 signaling pathway. STAT3, SRC, PIK3R1, and GRB2 were selected as core targets. The molecular docking results demonstrated strong interactions between key components and their respective target proteins. Network pharmacological analysis suggested that SXBM could treat IDA by regulating various biological processes and related signaling pathways. It laid the foundation for further elucidating the molecular mechanism of SXBM treatment of IDA. Lippincott Williams & Wilkins 2023-09-15 /pmc/articles/PMC10508396/ /pubmed/37713882 http://dx.doi.org/10.1097/MD.0000000000035012 Text en Copyright © 2023 the Author(s). Published by Wolters Kluwer Health, Inc. https://creativecommons.org/licenses/by/4.0/This is an open access article distributed under the Creative Commons Attribution License 4.0 (CCBY) (https://creativecommons.org/licenses/by/4.0/) , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
spellingShingle | 3800 Wang, Yun Qinqin, Huang Wang, Haixia Zhang, Hongxu Zhang, Xinhua Liu, Weiguo Xiang, Zhenhua Gu, Yuming Network pharmacology and molecular docking to explore the mechanism of Sheng Xue Bao mixture against iron deficiency anemia |
title | Network pharmacology and molecular docking to explore the mechanism of Sheng Xue Bao mixture against iron deficiency anemia |
title_full | Network pharmacology and molecular docking to explore the mechanism of Sheng Xue Bao mixture against iron deficiency anemia |
title_fullStr | Network pharmacology and molecular docking to explore the mechanism of Sheng Xue Bao mixture against iron deficiency anemia |
title_full_unstemmed | Network pharmacology and molecular docking to explore the mechanism of Sheng Xue Bao mixture against iron deficiency anemia |
title_short | Network pharmacology and molecular docking to explore the mechanism of Sheng Xue Bao mixture against iron deficiency anemia |
title_sort | network pharmacology and molecular docking to explore the mechanism of sheng xue bao mixture against iron deficiency anemia |
topic | 3800 |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10508396/ https://www.ncbi.nlm.nih.gov/pubmed/37713882 http://dx.doi.org/10.1097/MD.0000000000035012 |
work_keys_str_mv | AT wangyun networkpharmacologyandmoleculardockingtoexplorethemechanismofshengxuebaomixtureagainstirondeficiencyanemia AT qinqinhuang networkpharmacologyandmoleculardockingtoexplorethemechanismofshengxuebaomixtureagainstirondeficiencyanemia AT wanghaixia networkpharmacologyandmoleculardockingtoexplorethemechanismofshengxuebaomixtureagainstirondeficiencyanemia AT zhanghongxu networkpharmacologyandmoleculardockingtoexplorethemechanismofshengxuebaomixtureagainstirondeficiencyanemia AT zhangxinhua networkpharmacologyandmoleculardockingtoexplorethemechanismofshengxuebaomixtureagainstirondeficiencyanemia AT liuweiguo networkpharmacologyandmoleculardockingtoexplorethemechanismofshengxuebaomixtureagainstirondeficiencyanemia AT xiangzhenhua networkpharmacologyandmoleculardockingtoexplorethemechanismofshengxuebaomixtureagainstirondeficiencyanemia AT guyuming networkpharmacologyandmoleculardockingtoexplorethemechanismofshengxuebaomixtureagainstirondeficiencyanemia |