Exploring the anti novel coronavirus mechanism of Atractylodes Rhizoma based on network pharmacology and molecular docking

Abstract

Objective: To explore the potential mechanism of Atractylodes Rhizoma against COVID-19 by network pharmacology and molecular docking. Method Retrieval of Active Components and Targets in Atractylodes Rhizoma with TCMSP Database, Screening related targets of COVID-19 through GeneCards and UniProt databases, and querying the genes corresponding to the targets. Intersect drug prediction target and disease target, and draw Protein-Protein Interaction Network(PPI) through STRING database. Use DAVID database to analyze GO function enrichment and KEGG pathway of target. Then, the network diagram of “disease pathway target component drug” was constructed by using the software Cytoscape 3.9.1. Finally, download the protein receptor structure related to COVID-19 from the protein PDB database, and use the active component of Atractylodes Rhizoma as the ligand, and molecular docking with SARS-CoV-2 3CL, SARS-CoV-2 3CLpro and ACE2. Results we obtained 27 targets and 141 KEGG signal pathways of Atractylodes Rhizoma for COVID-19, mainly involving human cytomegalovirus infection, IL-17 signal pathway, TNF signal pathway and so on. The results of molecular docking showed that the main active compounds in Atractylodes Rhizoma, such as wogonin, NSC63551and Stigmasterol 3-O-beta-D-glucopyranoside, had good binding activity to COVID-19 related protein receptors. Conclusion Speculation the active compounds in Atractylodes Rhizoma may regulate multiple signal pathways by binding with ACE2, SARS-CoV-2 3CL and SARS-CoV-2 3CLpro to targets such as NOS2, AR, SCN5A, PPARG, IL-6, DPP4, and thus play the role of anti novel coronavirus.