Identification of the anti-COVID-19 mechanism of action of Han-Shi Blocking Lung using network pharmacology-integrated molecular docking

Abstract

Purpose: To investigate the bio-active components and the potential mechanism of the prescription remedy, Han-Shi blocking lung, with network pharmacology with a view to expanding its application. Methods: Chemical components were first collected from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP). Pharmmapper database and GeneCards were used to predict the targets related to active components and COVID-19. Using DAVIDE and KOBAS 3.0 databases, Gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) were enriched. A “components-targets-pathways” (C-T-P) network was conducted by Cytoscape 3.7.1 software. With the aid of Discovery Studio 2016 software, bio-active components were selected to dock with SARS-COV-2 3CL and ACE2. Results: From the prescription, 47 bio-active components, 83 targets and 103 signaling pathways were obtained in total (p < 0.05). 126 GO entries (p < 0.05) were screened by GO enrichment analysis. Molecular docking results showed that procyanidin B1 eriodictyol, (4E, 6E)-1, 7-bis(4- hydroxyphenyl)hepta-4, 6-dien-3-one, and quercetin had higher docking scores with SARS-COV-2 3CL and ACE2. Conclusion: With network pharmacology and molecular docking, the bio-active components and targets of this prescription, Han-Shi blocking lung, against COVID-19 were identified. Taken together, this study provided a basis for the treatment of COVID-19 and further promotion of this prescription.