Computational Analysis of Lianhua Qingwen as an Adjuvant Treatment in Patients with COVID-19

Abstract: See discussions, stats, and author profiles for this publication at: https://www.researchgate.net/publication/370491709 Y. Wang, A. E. Tan, O. Chew, A. Hsueh, and D. E. Johnson (2023) Computational Analysis of Lianhua Qingwen as an Adjuvant Treatment in Patients with COVID-19. Toxicologist 192(1) 50... Conference Paper · March 2023 CITATIONS READS 0 4 5 authors, including: Dale Johnson University of California, Berkeley 160 PUBLICATIONS 1,311 CITATIONS SEE PROFILE Some of the authors of this publication are also working on these related projects: Computational Toxicology View project All content following this page was uploaded by Dale Johnson on 03 May 2023. The user has requested enhancement of the Computational analysis of Lianhua Qingwen as an adjuvant treatment in patients with COVID-19 Yangzhi Wang, Arlene E. Tan, Oliver Chew, Alissa Hsueh, Dale E. Johnson Department of Nutritional Sciences and Toxicology, University of California, Berkeley, CA METHODS ABSTRACT There have been various medications proposed to treat COVID-19 patients, one of which is Lianhua Qingwen (LHQW), a traditional Chinese herbal medicine. In this study, we used computational tools to examine the relevance between gene/protein targets of LHQW and that of COVID19, in order to analyze the potential mechanism of action of LHQW. Four compounds in LHQW, including quercetin, luteolin, wogonin, and kaempferol, showed the highest relevance to the gene targets of COVID-19. With gene correlation studies, several potential gene targets of LHQW were identified, including IL-6, IL-4, and TNF in the pathway of inflammatory cytokines. Additionally, protein target screening of quercetin and luteolin identified Thyroid hormone receptor alpha (THRA) as a strong candidate, which is associated with the immune response. As COVID-19 patients tend to have high expression of inflammatory cytokines, potential anti-inflammatory effects of LHQW are essential for the treatment of COVID-19 symptoms. Furthermore, through molecular docking, LHQW phytochemicals were shown to interact with cell proteins ACE2, TACE, TLR4, and Galectin-3, which potentially ameliorate COVID-19 symptoms. LHQW was also shown to directly inhibit COVID-19 NSP5 and S proteins, which suggests its treatment as COVID-specific. Through this research, it was concluded that Lianhua Qingwen is effective in treating COVID-19 symptoms, through a synergistic effect of enhancing anti-inflammation and targeting COVID-specific proteins. Virtual Screening and Docking: ❏ Docking: SwissDock, AutoDock, Mcule ❏ PubChem, GeneCards, Python ❏ PharmMapper, DGIdb, SuperPRED ❏ Literature Toxicity and Metabolism: ❏ ADMETlab, GLORY Disease Pathways: ❏ KEGG ❏ Literature Research Objective: To identify key chemicals in LHQW and characterize their mechanism of action in silico. Then assess the bioavailability and metabolism of this traditional medicine. View publication stats Figure 5. Molecular docking of wogonin with TACE. TACE, also known as ADAM17, is an important enzyme in the inflammatory signaling pathway. The active site was characterized by examining an TACE hydroxamate inhibitor (PDB: 3E8R). Docking result showed that Wogonin had a low binding energy with TACE (ΔG=-7.836kCal/ mol), at the exact same binding site of hydroxamate binding. CHEMICAL-DISEASE PATHWAY BACKGROUND COVID-19 has been one of the deadliest viruses in history and is still affecting our daily lives today. Common symptoms include..