Network Pharmacology, Molecular Docking, and Molecular Dynamic-Based Investigation on the Mechanism of Compound Chrysanthemum in the Treatment of Asthenopia

Qiu J, Zheng B, Zhou H, Ye C, Shi M, Shi S, Wu S · Computational and Mathematical Methods in Medicine · 2022 December 30

DOI 10.1155/2022/3444277

Objective

To investigate the mechanisms of compound chrysanthemum extract in the treatment of asthenopia.

Conclusions

Compound chrysanthemum extract may lessen visual fatigue through multiple components, multiple targets, and multiple pathways.

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Insights

Compound Chrysanthemum extract may alleviate visual fatigue through its interaction with several components, targets, and pathways.

Regarding methodology, this study combined network pharmacology with experimental research to uncover the mechanisms by which Compound Chrysanthemum alleviates asthenopia. Firstly, molecular docking analysis was employed to identify a total of 593 essential genes and 39 chemicals present in the compound. This helped ascertain the affinity between key compounds and receptors, PRKACA, PRKCA, PRKCB. This was followed up with molecular dynamic simulations that further evaluated the stability of these receptors and ligands. Concurrently an in vitro examination of the compound's effect on ciliary muscle was conducted, using MTT assay to study different concentrations of the compound's effect on the proliferation of rCSMCs over 24 and 48 hours. The discussion of the results suggests that the extracts had significant impacts in several areas. Among the notable outcomes of the in vitro experiment was an increase in nitric oxide production and a decrease in Ca in ciliary muscle cells. The compound was also found to have a relaxing effect on the isolated gastric smooth muscle of rats by reducing contractile tension. In an in vivo experiment, rats treated with the compound displayed retracted pupils and increased NO content compared to the model group. A considerable contribution to the understanding of the compound's effect was the acknowledgment of its role in modulating the expression of PKA and PKC in the crucial calcium signaling pathway. The coordinated culmination of these findings indicates the compound's multi-faceted approach to alleviating visual fatigue.