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

Abstract

As a clinical empirical prescription for ophthalmology, compound chrysanthemum has been used gradually and has a good effect on eye fatigue. However, the detailed mechanisms of antiasthenopia have not been studied. In order to clarify the mechanisms of the compound chrysanthemum in the treatment of asthenopia, network pharmacology was combined with experimental study in this paper. A total of 593 genes and 39 active chemicals were identified, and both were considered to be essential to the advancement of asthenopia research. The results of the molecular docking analysis demonstrated a certain affinity between PRKACA, PRKCA, PRKCB, and their related compounds; molecular dynamic simulations assessed the stability of these receptors and ligands. The effects of compound chrysanthemum extract on ciliary muscle were studied in vitro and in vivo. By using the MTT assay, compound chrysanthemum extracts (50, 100, 200, 400, and 800 g·mL-1) showed no effect on the proliferation of rCSMCs for 24 and 48 hours. It raised nitric oxide and decreased Ca2+ in ciliary muscle cells isolated from the eyeballs of rats. Besides, compound chrysanthemum extract had a direct relaxing effect on the isolated gastric smooth muscle of rats by reducing the contractile tension. Furthermore, in vivo experiment results showed that, compared to the incandescent lamp-irradiated rats (model group), SD rats treated with compound chrysanthemum extracts (660 mg·kg-1 and 1320 mg·kg-1, orally) displayed considerably retracted pupils and increased NO content. It is also found that compound chrysanthemum extract can downregulate the mRNA expression of PKA and PKC in the calcium signaling pathway. Overall, our results suggested that compound chrysanthemum extract may lessen visual fatigue through multiple components, multiple targets, and multiple pathways.

To explore the potential mechanism of Resveratrol against Helicobacter pylori based on network pharmacology, molecular docking, and molecular dynamics simulations Abstract

“…The presence of hydrogen bond interactions explains the high stability and strong binding a nity between the core compound and the target. Furthermore, the free energy per residue decomposition using the MM-PBSA method provides insights into the energetic contributions of individual residues [73,74].…”

Lutein-Rich Beverage Alleviates Visual Fatigue in the Hyperglycemia Model of Sprague–Dawley Rats

“…These visual fatigue symptoms can be severe enough to limit personal activities and can potentially accelerate the development of eye diseases such as AMD (Age-related Macular Degeneration), cataracts, diabetic retinopathy, etc. Some epidemiological studies have found that visual fatigue may be associated with systemic symptoms, psychological states, and environmental factors [6][7][8]. Others, however, have reported inconsistent results.…”