Network pharmacology prediction and molecular docking-based strategy to explore the pharmacodynamic substances and mechanism of “Mung Bean” against bacterial infection

Abstract

Objective

The network pharmacology approach combined the technologies of molecular docking and in vitro bacteriostatic validation to explore the active compounds, core targets, and mechanism of Mung Bean against bacterial infection.

Methods

A Mung Bean target and anti-bacterial infection–related gene set was established using TCMSP and GeneCards databases. Gene ontology (GO), Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis and protein-protein interaction network were performed using DAVID and STRING database. The combination of core targets and active compounds was predicted by molecular docking. The bacteriostatic experiment in vitro was performed to verify the antibacterial activity of the active compounds.

Result

32 potential targets and 5 active compounds of Mung Bean against bacterial infection were obtained by bioinformatics analysis. SRC, EGFR, and MAPK8 might be the candidate targets of Mung Bean. There were 137 GO items (p < 0.05) and 60 signaling pathways (p < 0.05) in GO and KEGG enrichment analysis. The PI3K-AKT pathway, TNF signaling pathway, MAPK signaling pathway might play a significant role in Mung Bean against bacterial infection. Molecular docking results showed that sitosterol and vitamin-e had a high binding affinity with the core targets, which might be the key compounds of Mung bean. In vitro bacteriostatic experimental verified that vitamin-e had a significant bacteriostatic effect.

Conclusion

Sitosterol and vitamin-E in Mung bean might act on MAPK1, regulate inflammation and immune response to play a role in anti-bacterial infection.

Keywords:

• Mung Bean
• anti-bacterial infection
• mechanisms of action
• network pharmacology
• molecular docking
• in vitro bacteriostatic experimental

Acknowledgments

All the authors of the manuscript are immensely grateful to their respective universities and institutes for their technical assistance and valuable support in the completion of this research project.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This study was funded by the Open Fund of Chongqing Key Laboratory of Industrial Fermentation Microorganism (Chongqing University of Science and Technology) [Grant no. GYFJWSW-08], Postgraduate Innovation Program of Chongqing University of Science and Technology [Grant no. YKJCX2020508], and Postgraduate Innovation Program of Chongqing University of Science and Technology [Grant no. YKJCX2120536].