Zhi Zuo1*, Kai Liao2*, Huailian Liu3*, Ran Yu4, Haiqing Chen4, Wanpeng Wang4
1Department of Cardiology, The First Affiliated Hospital of Nanjing Medical University, Nanjing 210000, Jiangsu, China - 2School of Pharmacy, Shihezi University, Key Laboratory of Xinjiang Phytomedicine Resources and Utilization, Ministry of Education, Shihezi, Xinjiang 832002, China - 3Department of Hospital Infection-Control Huai'an maternal and child health care hospital, Medical College of Yangzhou University, Huai’an 223400, Jiangsu, China - 4Department of Central Laboratory, Lianshui People’s Hospital, Kangda college of Nanjing Medical University, Huai’an 223400, Jiangsu, China
Introduction: The outbreak of Coronavirus Disease 2019 (COVID-19) in Wuhan, China, was caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The present study aims to explore the potential antiviral and lung or kidney tissue-protecting mechanisms of Fangyi Qingfei Decoction (FYQFD) on COVID-19 based on network pharmacology and molecular docking method.
Materials and methods: Traditional Chinese Medicine Systems Pharmacology (TCMSP) was used to search the compounds and targets of FYQFD, and GeneCards database was used to search the pathological targets of acute lung or kidney injury; The intersection method was used to obtain the targets related to the therapeutic effect of FYQFD. Protein-protein interaction (PPI) network was constructed by Search Tool For Recurring Instances of Neighbouring Genes (STRING) database and the hub target genes were identified by calculating node degree. Molecular docking was performed based on the hub compounds and hub target genes and the SARS-CoV-2 3CL hydrolase (SARS-CoV-2 3CLpro) and angiotensin converting enzyme II (ACE2), respectively.
Results: Total 159 potential active components, corresponding to 203 targets associated lung and kidney injury, were screened from FYQFD. GO function enrichment analysis revealed 123 biological process (BP) items (P < 0.05), 75 signal pathways (P < 0.05) were screened out after KEGG pathway enrichment analysis. Furthermore, molecular docking indicated that main active compounds kaempferol, quercetin, wogonin, luteolin and acacetin in FYQFD exhibited higher affinity among AKT1, ALB, IL6, TP53, VEGFA, TNF, JUN, CASP3, EGFR, MAPK1 with SARS-CoV-2 3CLpro and ACE2.
Conclusion: By this procedure, the present study enhanced the understanding of the potential therapeutic mechanism of FYQFD, that the partial compounds in FYQFD can bind with SARS-CoV-2 3CLpro and ACE2, and acting on many targets to regulate multiple signaling pathways, thus exerting the therapeutic effect on COVID-19.
COVID-19, quercetin, kaempferol, network pharmacology, molecular docking.