Exploring potential effect of Shengjiang San on SARS-CoV-2 based on network pharmacology and molecular docking / 中草药

ABSTRACT

Objective: To explore the potential effect of Shengjiang San for inhibiting SARS-CoV-2. Methods: The target genes of Beauveria bassiana, Cryptotympana pustulata, Curcuma longa, Rheum officinale in Shengjiang San were screened out through the database analysis of Encyclopedia of Traditional Chinese Medicine (ETCM), and traditional Chinese medicine system pharmacology platform (TCMSP), Bioinformatics Analysis Tool for Molecular Mechanism of Traditional Chinese Medicine (BATMAN-TCM) and Collective Molecular Activities of Useful Plants (CMAUP). GeneCards database was used to obtain target genes of antivirus. The intersection method was used to obtain the target genes related to the antiviral effect of Shengjiang San. Cytoscape 3.7.2 software was applied for the construction of prescription-CMM-targets (genes) networks. Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis and gene ontology (GO) functional enrichment analysis were performed by R language to predict the potential mechanism of Shengjiang San against the virus. TCMSP, CNKI and PubChem databases were used to retrieve the chemical components of B. bassiana, C. pustulata, C. longa and R. officinale in Shengjiang San. AutoDock Vina 1.1.2 was used for molecular docking to study the interactions of each chemical component with SARS-CoV-2 3CL hydrolase or angiotensin converting enzyme II (ACE2). Results: Shengjiang San could play an antiviral role through the corresponding 663 target genes. Top ten pathways were related to antivirus (P < 0.01) in the KEGG pathway enrichment screening, including influenza A, etc. The affinity values of a total of 133 compounds in Shengjiang San were < -29.3 kJ/mol for molecular docking with SARS-CoV-2 3CL hydrolase. The affinity values of 145 compounds for molecular docking with ACE2 were < -29.3 kJ/mol. Conclusion: Shengjiang San could regulate multiple signaling pathways to inhibit virus, and have a potential inhibiting effect on SARS-Cov-2.