Network pharmacology-based predictions of active components and pharmacological mechanisms of Artemisia annua L. for the treatment of the novel Corona virus disease 2019 (COVID-19)

• Những tác giả chính: Yexiao Tang (Tác giả), Xiaobo Li (Tác giả), Yueming Yuan (Tác giả), Hongying Zhang (Tác giả), Yuanyuan Zou (Tác giả), Zhiyong Xu (Tác giả), Qin Xu (Tác giả), Jianping Song (Tác giả), Changsheng Deng (Tác giả), Qi Wang (Tác giả)
• Định dạng: Sách
• Được phát hành: BMC, 2022-03-01T00:00:00Z.
• Những chủ đề: article
• Truy cập trực tuyến: Connect to this object online.
• Notes: 10.1186/s12906-022-03523-2; 2662-7671
• Keywords: Artemisia annua L.; COVID-19; Network pharmacology; Molecular docking; Molecule dynamics; MM-GBSA; Other systems of medicine; RZ201-999
• Source: BMC Complementary Medicine and Therapies, Vol 22, Iss 1, Pp 1-16 (2022)

Abstract Background Novel Corona Virus Disease 2019 (COVID-19) is closely associated with cytokines storms. The Chinese medicinal herb Artemisia annua L. (A. annua) has been traditionally used to control many inflammatory diseases, such as malaria and rheumatoid arthritis. We performed network analysis and employed molecular docking and network analysis to elucidate active components or targets and the underlying mechanisms of A. annua for the treatment of COVID-19. Methods Active components of A. annua were identified through the TCMSP database according to their oral bioavailability (OB) and drug-likeness (DL). Moreover, target genes associated with COVID-19 were mined from GeneCards, OMIM, and TTD. A compound-target (C-T) network was constructed to predict the relationship of active components with the targets. A Compound-disease-target (C-D-T) network has been built to reveal the direct therapeutic target for COVID-19. Molecular docking, molecular dynamics simulation studies (MD), and MM-GBSA binding free energy calculations were used to the closest molecules and targets between A. annua and COVID-19. Results In our network, GO, and KEGG analysis indicated that A. annua acted in response to COVID-19 by regulating inflammatory response, proliferation, differentiation, and apoptosis. The molecular docking results manifested excellent results to verify the binding capacity between the hub components and hub targets in COVID-19. MD and MM-GBSA data showed quercetin to be the more effective candidate against the virus by target MAPK1, and kaempferol to be the other more effective candidate against the virus by target TP53. We identified A. annua's potentially active compounds and targets associated with them that act against COVID-19. Conclusions These findings suggest that A. annua may prevent and inhibit the inflammatory processes related to COVID-19.