jiedu huoxue decoction for cytokine storm and thrombosis in severe covid 19 a combined CORD-Papers-2022-06-02 (Version 1)

Title: Jiedu Huoxue Decoction for Cytokine Storm and Thrombosis in Severe COVID-19: A Combined Bioinformatics and Computational Chemistry Approach
Abstract: Jiedu Huoxue Decoction (JHD) a recommended traditional prescription for patients with severe COVID-19 has appeared in the treatment protocols in China. Based on bioinformatics and computational chemistry methods including molecular docking molecular dynamics (MD) simulation and Molecular Mechanics Generalized Born Surface Area (MM/GBSA) calculation we aimed to reveal the mechanism of JHD in treating severe COVID-19. The compounds in JHD were obtained and screened on TCMSP SwissADME and ADMETLab platforms. The compound targets were obtained from TCMSP and STITCH while COVID-19 targets were obtained from Genecards and NCBI. The protein-protein interaction network was constructed by using STRING. Gene Ontology (GO) and KEGG enrichment were performed with ClueGO and R language. AutoDock vina was employed for molecular docking. 100 ns MD simulation of the optimal docking complex was carried out with AmberTools 20. A total of 84 compounds and 29 potential targets of JHD for COVID-19 were collected. The key phytochemicals included quercetin luteolin -sitosterol puerarin stigmasterol kaempferol and wogonin which could regulate the immune system. The hub genes included IL6 IL10 VEGFA IL1B CCL2 HMOX1 DPP4 and ACE2. ACE2 and DPP4 were related to SARS-CoV-2 entering cells. GO and KEGG analysis showed that JHD could intervene in cytokine storm and endothelial proliferation and migration related to thrombosis. The molecular docking 100 ns MD simulation and MM/GBSA calculation confirmed that targets enriched in the COVID-19 pathway had high affinities with related compounds and the conformations of the puerarin-ACE2 quercetin-EGFR luteolin-EGFR and quercetin-IL1B complexes were stable. In a word JHD could treat COVID-19 by intervening in cytokine storm thrombosis and the entry of SARS-CoV-2 while regulating the immune system. These mechanisms were consistent with JHD's therapeutic concept of detoxification and promoting blood circulation and removing blood stasis in treating COVID-19. The research provides a theoretical basis for the development and application of JHD. The Author(s) 2022.
Published: 2022
Journal: Natural Product Communications
DOI: 10.1177/1934578x221096966
DOI_URL: http://doi.org/10.1177/1934578x221096966
Author Name: Liu Y
Author link: https://covid19-data.nist.gov/pid/rest/local/author/liu_y
Author Name: Yan H
Author link: https://covid19-data.nist.gov/pid/rest/local/author/yan_h
Author Name: Jia H B
Author link: https://covid19-data.nist.gov/pid/rest/local/author/jia_h_b
Author Name: Pan L
Author link: https://covid19-data.nist.gov/pid/rest/local/author/pan_l
Author Name: Liu J Z
Author link: https://covid19-data.nist.gov/pid/rest/local/author/liu_j_z
Author Name: Zhang Y W
Author link: https://covid19-data.nist.gov/pid/rest/local/author/zhang_y_w
Author Name: Wang J
Author link: https://covid19-data.nist.gov/pid/rest/local/author/wang_j
Author Name: Qin D G
Author link: https://covid19-data.nist.gov/pid/rest/local/author/qin_d_g
Author Name: Ma L
Author link: https://covid19-data.nist.gov/pid/rest/local/author/ma_l
Author Name: Wang T
Author link: https://covid19-data.nist.gov/pid/rest/local/author/wang_t
license: unk
license_url: [unknown license]
source_x: WHO
source_x_url: https://www.who.int/
who_covidence_id: #covidwho-1846642
url: https://doi.org/10.1177/1934578x221096966
has_full_text: FALSE
G_ID: jiedu_huoxue_decoction_for_cytokine_storm_and_thrombosis_in_severe_covid_19_a_combined