Potential mechanism prediction of Cold-Damp Plague Formula against COVID-19 via network pharmacology analysis and molecular docking.
Chin Med
; 15: 78, 2020.
Article
em En
| MEDLINE
| ID: mdl-32754224
ABSTRACT
BACKGROUND:
Coronavirus disease 2019 (COVID-19) is a new global public health emergency. The therapeutic benefits of ColdâDamp Plague Formula (CDPF) against COVID-19, which was used to treat "coldâdampness stagnation in the lung" in Trial Versions 6 and 7 of the "Diagnosis and Treatment Protocol for COVID-19", have been demonstrated, but the effective components and their mechanism of action remain unclear.METHODS:
In this study, a network pharmacology approach was employed, including drug-likeness evaluation, oral bioavailability prediction, proteinâprotein interaction (PPI) network construction and analysis, Gene Ontology (GO) terms, and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway annotation, and virtual docking, to predict the bioactive components, potential targets, and molecular mechanism of CDPF for COVID-19 treatment.RESULTS:
The active compound of herbs in CDPF and their candidate targets were obtained through database mining, and an herbs-ingredients-targets network was constructed. Subsequently, the candidate targets of the active compounds were compared to those relevant to COVID-19, to identify the potential targets of CDPF for COVID-19 treatment. Subsequently, the PPI network was constructed, which provided a basis for cluster analysis and hub gene screening. The seed targets in the most significant module were selected for further functional annotation. GO enrichment analysis identified four main areas (1) cellular responses to external stimuli, (2) regulation of blood production and circulation, (3) free radical regulation, (4) immune regulation and anti-inflammatory effects. KEGG pathway analysis also revealed that CDPF could play pharmacological roles against COVID-19 through "multi componentsâmulti targetsâmulti pathways" at the molecular level, mainly involving anti-viral, immune-regulatory, and anti-inflammatory pathways; consequently, a "CDPF-herbs-ingredients-targets-pathways-COVID-19" network was constructed. In hub target analysis, the top hub target IL6, and ACE2, the receptor via which SARS-CoV-2 typically enters host cells, were selected for molecular docking analyses, and revealed good binding activities.CONCLUSIONS:
This study revealed the active ingredients and potential molecular mechanism by which CDPF treatment is effective against COVID-19, and provides a reference basis for the wider application and further mechanistic investigations of CDPF in the fight against COVID-19.
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Base de dados:
MEDLINE
Tipo de estudo:
Guideline
/
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
Chin Med
Ano de publicação:
2020
Tipo de documento:
Article