In silico screening of potentially bioactive-anti-functional dyspepsia constituents of Magnoliae officinalis Cortex based on molecular docking and network pharmacology

Abstract

Purpose: To screen for bioactive anti-functional dyspepsia compounds from Magnoliae officinalis Cortex (Hou Po) and to identify the mechanism(s) of action involved.Methods: The compounds of Hou Po were collected from the literature. The related target proteins were identified from DrugBank. Through  “Libdock” module of Discovery Studio 3.5, the compounds were matched with related target proteins. Taking the Libdock score of the original ligand with target protein as standard, components with higher scores than this standard were considered as potential bioactive compounds. Based on Cytoscape software, the interaction networks of the bioactive compound-target protein complexes were mapped. On the other hand, the online DAVID database was used to analyze the GO enrichment and KEGG pathway of each target.Results: A total of 199 chemical constituents and 13 correlated target proteins were obtained. One hundred and thirty-nine (139) potential bioactive constituents were acquired based on molecular docking. Thirty-one (31) bioactive compounds were selected based on degree values in networkanalysis. “Palmitone” and “magnolignan G” which had the highest degree values were considered promising and leading compounds. The result of gene enrichment analysis showed that the bioactive compounds exerted their effects mainly via “neuroactive ligand-receptor interaction” pathway and “Cholinergic synapse” pathways.Conclusion: Based on molecular docking and network pharmacology technique, the material basis for the use of Hou Po in the treatment of FD has been revealed. This finding provides a useful guide in the development of Hou Po-based anti-FD drugs. Keywords: Magnolia officinalis, Hou Po, Molecular docking, Functional dyspepsia, Network pharmacology