Network pharmacology and molecular docking analysis on molecular targets and mechanisms of Huashi Baidu formula in the treatment of COVID-19
Autor: | Jiaxin Du, Jian-hua Xu, Wenjia Lin, Xinlin Chen, Xian-Tao Li, Jing-yan Zeng, Quyuan Tao, Bo Tan |
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Jazyk: | angličtina |
Rok vydání: | 2020 |
Předmět: |
2019-20 coronavirus outbreak
China Coronavirus disease 2019 (COVID-19) Databases Factual Genes Viral Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) Pneumonia Viral coronavirus Pharmaceutical Science macromolecular substances 02 engineering and technology Computational biology Biology Peptidyl-Dipeptidase A medicine.disease_cause 030226 pharmacology & pharmacy 03 medical and health sciences Betacoronavirus 0302 clinical medicine Network pharmacology Drug Discovery medicine network pharmacology Humans Medicine Chinese Traditional Pandemics Research Articles Coronavirus Pharmacology Huashi Baidu formula SARS-CoV-2 Organic Chemistry Molecular Docking Analysis Gene targeting COVID-19 molecular docking 021001 nanoscience & nanotechnology COVID-19 Drug Treatment Molecular Docking Simulation Gene Ontology Gene Targeting Pharmacology Clinical Molecular targets Angiotensin-Converting Enzyme 2 0210 nano-technology Coronavirus Infections Research Article Drugs Chinese Herbal Signal Transduction |
Zdroj: | Drug Development and Industrial Pharmacy article-version (VoR) Version of Record |
ISSN: | 1520-5762 0363-9045 |
Popis: | Purpose Huashi Baidu formula (HSBDF) was developed to treat the patients with severe COVID-19 in China. The purpose of this study was to explore its active compounds and demonstrate its mechanisms against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) through network pharmacology and molecular docking. Methods All the components of HSBDF were retrieved from the pharmacology database of TCM system. The genes corresponding to the targets were retrieved using UniProt and GeneCards database. The herb–compound–target network was constructed by Cytoscape. The target protein–protein interaction network was built using STRING database. The core targets of HSBDF were analyzed by Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG). The main active compounds of HSBDF were docked with SARS-CoV-2 and angiotensin converting enzyme II (ACE2). Results Compound–target network mainly contained 178 compounds and 272 corresponding targets. Key targets contained MAPK3, MAPK8, TP53, CASP3, IL6, TNF, MAPK1, CCL2, PTGS2, etc. There were 522 GO items in GO enrichment analysis (p |
Databáze: | OpenAIRE |
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