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
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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