The chemical profile ofFubai Chrysanthemum(Fubaiju) and its mechanism in preventing cataract based on ultrahigh‐performance liquid chromatography coupled with mass spectrometry and network pharmacology

Abstract

Chrysanthemum is a kind of herb that can be used for both medicine and food.Although it has been shown to affect the redox damage of the lens, but the mechanism of action has not been systematically studied. This study identified the chemical profile of Fubai Chrysanthemum. Meanwhile, network pharmacology and the enrichment of the Kyoto Encyclopedia of Genes and Genomes pathway were combined to investigate the substance basis of Fubai Chrysanthemum for preventing cataract. The aqueous extracts of Fubaiju mainly contained 39 compounds. Compared with Gongju, Jinsiju, and wild chrysanthemum, Fubai Chrysanthemum showed a higher scavenging rate of 1,1-diphenyl-2-picrylhydrazyl free radicals and a higher content of total flavonoid. Fourteen chemical differences in four kinds of chrysanthemum were found based on principal component difference analysis. Pathway enrichment analysis showed that the main mechanisms of Fubai Chrysanthemum for preventing cataract were affecting the oxidative stress process and regulating cell growth and metabolism.Eventually, 11 key targets of Fubai Chrysanthemum for cataract prevention were identified. The strategy provided a better understanding of the chemical profile of Fubai Chrysanthemum and elucidated that its higher flavonoid content plays an important role in preventing cataract through antioxidant action and regulating cell growth.

Phytochemical profiling, in vitro biological activities, and in silico (molecular docking and absorption, distribution, metabolism, excretion, toxicity) studies of Polygonum cognatum Meissn

“…Using this program, ranges matching 95% of known drugs are taken into account and the properties of a particular molecule are predicted. Qik-Prop also includes values similar to Lipinski rules: MW (130.0-725.0), octanol/water partition coefficient log P (−2-6.5), number of HBDs (0-6), number of hydrogen bond acceptors (2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14)(15)(16)(17)(18)(19)(20). Compounds that satisfy these rules are considered druglike.…”

“…The HPLC method is widely used in determining the phytochemical profile of bioactive compounds in complex natural products. This method encompasses features such as fast separation, high peak capacities, increased resolution, and sensitivity [13][14][15].…”

An integrated approach based on ultra‐performance liquid chromatography‐quadrupole time‐of‐flight mass spectrometry, network pharmacology, and molecular docking to study the key effective compounds and mechanism of action of Platycodi Radix in the treatment of chronic obstructive pulmonary disease

“…Network pharmacology is a frontier subject that uses a variety of omics techniques and network analysis techniques to construct and reveal the drug‐ compounds ‐targets‐disease relationships and analyze the pathogenic basis of diseases from multiple dimensions [15, 16], which is consistent with the holistic view of TCM [17]. Traditional network pharmacology collects information on chemical compounds of drugs from network databases and searches for active compounds targets after predicting active compounds [18–20]. However, it is inaccurate to use this method to screen for potentially effective compounds and to study the mechanism of action.…”