Exploring active ingredients and function mechanisms of Ephedra-bitter almond for prevention and treatment of Corona virus disease 2019 (COVID-19) based on network pharmacology
Abstract Background COVID-19 has caused a global pandemic, and there is no wonder drug for epidemic control at present. However, many clinical practices have shown that traditional Chinese medicine has played an important role in treating the outbreak. Among them, ephedra-bitter almond is a common c...
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
BMC
2020-11-01
|
| Series: | BioData Mining |
| Subjects: | |
| Online Access: | http://link.springer.com/article/10.1186/s13040-020-00229-4 |
| _version_ | 1828813583784345600 |
|---|---|
| author | Kai Gao Yan-Ping Song Anna Song |
| author_facet | Kai Gao Yan-Ping Song Anna Song |
| author_sort | Kai Gao |
| collection | DOAJ |
| description | Abstract Background COVID-19 has caused a global pandemic, and there is no wonder drug for epidemic control at present. However, many clinical practices have shown that traditional Chinese medicine has played an important role in treating the outbreak. Among them, ephedra-bitter almond is a common couplet medicine in anti-COVID-19 prescriptions. This study aims to conduct an exploration of key components and mechanisms of ephedra-bitter almond anti-COVID-19 based on network pharmacology. Material and methods We collected and screened potential active components of ephedra-bitter almond based on the TCMSP Database, and we predicted targets of the components. Meanwhile, we collected relevant targets of COVID-19 through the GeneCards and CTD databases. Then, the potential targets of ephedra-bitter almond against COVID-19 were screened out. The key components, targets, biological processes, and pathways of ephedra-bitter almond anti-COVID-19 were predicted by constructing the relationship network of herb-component-target (H-C-T), protein-protein interaction (PPI), and functional enrichment. Finally, the key components and targets were docked by AutoDock Vina to explore their binding mode. Results Ephedra-bitter almond played an overall regulatory role in anti-COVID-19 via the patterns of multi-component-target-pathway. In addition, some key components of ephedra-bitter almond, such as β-sitosterol, estrone, and stigmasterol, had high binding activity to 3CL and ACE2 by molecular docking simulation, which provided new molecular structures for new drug development of COVID-19. Conclusion Ephedra-bitter almonds were used to prevent and treat COVID-19 through directly inhibiting the virus, regulating immune responses, and promoting body repair. However, this work is a prospective study based on data mining, and the findings need to be interpreted with caution. |
| first_indexed | 2024-12-12T10:04:20Z |
| format | Article |
| id | doaj.art-6eba621cb37547c8a14c44addc2c0a5d |
| institution | Directory Open Access Journal |
| issn | 1756-0381 |
| language | English |
| last_indexed | 2024-12-12T10:04:20Z |
| publishDate | 2020-11-01 |
| publisher | BMC |
| record_format | Article |
| series | BioData Mining |
| spelling | doaj.art-6eba621cb37547c8a14c44addc2c0a5d2022-12-22T00:27:56ZengBMCBioData Mining1756-03812020-11-0113112010.1186/s13040-020-00229-4Exploring active ingredients and function mechanisms of Ephedra-bitter almond for prevention and treatment of Corona virus disease 2019 (COVID-19) based on network pharmacologyKai Gao0Yan-Ping Song1Anna Song2Pharmacy College, Shaanxi University of Chinese MedicineShaanxi Academy of Traditional Chinese MedicineMichigan State UniversityAbstract Background COVID-19 has caused a global pandemic, and there is no wonder drug for epidemic control at present. However, many clinical practices have shown that traditional Chinese medicine has played an important role in treating the outbreak. Among them, ephedra-bitter almond is a common couplet medicine in anti-COVID-19 prescriptions. This study aims to conduct an exploration of key components and mechanisms of ephedra-bitter almond anti-COVID-19 based on network pharmacology. Material and methods We collected and screened potential active components of ephedra-bitter almond based on the TCMSP Database, and we predicted targets of the components. Meanwhile, we collected relevant targets of COVID-19 through the GeneCards and CTD databases. Then, the potential targets of ephedra-bitter almond against COVID-19 were screened out. The key components, targets, biological processes, and pathways of ephedra-bitter almond anti-COVID-19 were predicted by constructing the relationship network of herb-component-target (H-C-T), protein-protein interaction (PPI), and functional enrichment. Finally, the key components and targets were docked by AutoDock Vina to explore their binding mode. Results Ephedra-bitter almond played an overall regulatory role in anti-COVID-19 via the patterns of multi-component-target-pathway. In addition, some key components of ephedra-bitter almond, such as β-sitosterol, estrone, and stigmasterol, had high binding activity to 3CL and ACE2 by molecular docking simulation, which provided new molecular structures for new drug development of COVID-19. Conclusion Ephedra-bitter almonds were used to prevent and treat COVID-19 through directly inhibiting the virus, regulating immune responses, and promoting body repair. However, this work is a prospective study based on data mining, and the findings need to be interpreted with caution.http://link.springer.com/article/10.1186/s13040-020-00229-4COVID-19Ephedra-bitter almondMolecular docking simulationTraditional Chinese medicineMolecular mechanisms of pharmacological action |
| spellingShingle | Kai Gao Yan-Ping Song Anna Song Exploring active ingredients and function mechanisms of Ephedra-bitter almond for prevention and treatment of Corona virus disease 2019 (COVID-19) based on network pharmacology BioData Mining COVID-19 Ephedra-bitter almond Molecular docking simulation Traditional Chinese medicine Molecular mechanisms of pharmacological action |
| title | Exploring active ingredients and function mechanisms of Ephedra-bitter almond for prevention and treatment of Corona virus disease 2019 (COVID-19) based on network pharmacology |
| title_full | Exploring active ingredients and function mechanisms of Ephedra-bitter almond for prevention and treatment of Corona virus disease 2019 (COVID-19) based on network pharmacology |
| title_fullStr | Exploring active ingredients and function mechanisms of Ephedra-bitter almond for prevention and treatment of Corona virus disease 2019 (COVID-19) based on network pharmacology |
| title_full_unstemmed | Exploring active ingredients and function mechanisms of Ephedra-bitter almond for prevention and treatment of Corona virus disease 2019 (COVID-19) based on network pharmacology |
| title_short | Exploring active ingredients and function mechanisms of Ephedra-bitter almond for prevention and treatment of Corona virus disease 2019 (COVID-19) based on network pharmacology |
| title_sort | exploring active ingredients and function mechanisms of ephedra bitter almond for prevention and treatment of corona virus disease 2019 covid 19 based on network pharmacology |
| topic | COVID-19 Ephedra-bitter almond Molecular docking simulation Traditional Chinese medicine Molecular mechanisms of pharmacological action |
| url | http://link.springer.com/article/10.1186/s13040-020-00229-4 |
| work_keys_str_mv | AT kaigao exploringactiveingredientsandfunctionmechanismsofephedrabitteralmondforpreventionandtreatmentofcoronavirusdisease2019covid19basedonnetworkpharmacology AT yanpingsong exploringactiveingredientsandfunctionmechanismsofephedrabitteralmondforpreventionandtreatmentofcoronavirusdisease2019covid19basedonnetworkpharmacology AT annasong exploringactiveingredientsandfunctionmechanismsofephedrabitteralmondforpreventionandtreatmentofcoronavirusdisease2019covid19basedonnetworkpharmacology |