1. Network pharmacology and molecular docking analysis on mechanisms of Tibetan Hongjingtian ( Rhodiola crenulata ) in the treatment of COVID-19.
- Author
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Wang L, Wang Y, Yang W, He X, Xu S, Liu X, He Y, Hu Q, Yuan D, and Jin T
- Subjects
- COVID-19 metabolism, Humans, Inflammation drug therapy, Inflammation metabolism, Interleukins metabolism, Medicine, Chinese Traditional methods, Molecular Docking Simulation methods, SARS-CoV-2 drug effects, Signal Transduction drug effects, Tibet, Drugs, Chinese Herbal therapeutic use, Rhodiola chemistry, COVID-19 Drug Treatment
- Abstract
Introduction. Coronavirus disease 2019 (COVID-19) is a highly contagious disease and ravages the world. Hypothesis/Gap Statement. We proposed that R. crenulata might have potential value in the treatment of COVID-19 patients by regulating the immune response and inhibiting cytokine storm. Aim. We aimed to explore the potential molecular mechanism for Rhodiola crenulata ( R. crenulata ) , against the immune regulation of COVID-19, and to provide a referenced candidate Tibetan herb ( R. crenulata ) to overcome COVID-19. Methodology. Components and targets of R. crenulata were retrieved from the TCMSP database. GO analysis and Kyoto Encyclopaedia of Genes and Genomes (KEGG) pathway enrichment were built by R bioconductor package to explore the potential biological effects for targets of R. crenulata . The R. crenulata -compound-target network, target pathway network and protein-protein interaction (PPI) network were constructed using Cytoscape 3.3.0. Autodock 4.2 and Discovery Studio software were applied for molecular docking. Result. Four bioactive components (quercetin, kaempferol, kaempferol-3-O-α-l-rhamnoside and tamarixetin) and 159 potential targets of R. crenulata were identified from the TCMSP database. The result of GO annotation and KEGG-pathway-enrichment analyses showed that target genes of R. crenulata were associated with inflammatory response and immune-related signalling pathways, especially IL-17 signalling pathway, and TNF signalling pathway. Targets-pathway network and PPI network showed that IL-6, IL-1B and TNF-α were considered to be hub genes. Molecular docking showed that core compound (quercetin) had a certain affinity with IL-1β, IL-6 and TNF-α. Conclusion. R. crenulata might play an anti-inflammatory and immunoregulatory role in the cytokine storm of COVID-19.
- Published
- 2021
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