Exploring the mechanism of Crocus sativus and Rosa rugosa for the treatment of coronary heart disease based on network pharmacology and molecular docking

Coronary atherosclerotic heart disease(CHD)is the main type of cardiovascular disease.The efficacy of Uyghur drug compound Saffron formula in CHD has been clinically proven.However,the underlying mechanism remains unclear.In this study,researchers investigated the active ingredients and mechanism of action of Crocus sativus and Rosa rugosa in the treatment of CHD by network pharmacology and molecular docking techniques,collected target information with the help of TCMSP,GEO,GeneCards,and other databases,constructed protein-protein interaction(PPI)network diagrams by STRING database,performed GO and KEGG pathway enrichment analysis on common targets,and finally molecularly docked the active ingredients with core targets.C.sativus-R.rugosa have a variety of polyphenol compounds,a total of 12 active ingredients,including quercetin and kaempferol,were screened.The first three targets intersected with the core targets of CHD as AKT1,TNF,and IL-1B.Enrichment results of KEGG pathway showed that C.sativus-R.rugosa against CHD involved atherosclerosis pathways.The molecular docking results showed that quercetin and kaempferol were well bound to the core targets,and it was speculated that these components might be the main active ingredients for the treatment of CHD.The potential mechanism of action of C.sativus-R.rugosa for the treatment of coronary heart disease was initially revealed.

The mechanism of polyphenols in perilla against hyperuricemia using network pharmacology and molecular docking

To investigate the possible targets and mechanisms of polyphenols in perilla in the treatment of hyperuricemia(HUA)Batman-TCM,TCMSP,PubMed,and CNKI databases were used to obtain the main components of perilla and component-related targets.HUA targets were collected through GeneCards and OMIM online platforms.The HUA target and the perilla component target were crossed to obtain a common target.Protein interaction networks were constructed using the STRING database,and the compound-target-pathway network was constructed by Cytoscape software.The GO and KEGG enrichment analysis was performed using the DAVID database.Molecular docking was used to verify the results.Thirteen potential active components,101 component targets,901 HUA-related targets,and 36 common targets were screened out.Through network topology analysis,core targets such as TP53,TNF,CASP3,and PPARG and active components such as luteolin,β-carotene,cyanidin,catechin,and linolenic acid ethyl ester were obtained.The topology analysis of the“compound-target-pathway”network showed that the polyphenolic compounds luteolin,cyanidin,and catechin were the main active components of the perilla in the treatment of HUA.This study showed that the treatment of HUA with perilla had the characteristics of a multi-component,multi-target,and multi-signal pathway,which provided a scientific basis for further study on the molecular mechanism of the treatment of HUA with the potential active components of perilla.

Galangin probably ameliorates hyperuricemia by inhibiting urate acid transport 1 (URAT1): Homology modeling and mechanism exploration

Urate acid transporter 1(URAT1)is the main transporter of uric acid reabsorption,which closely related to the pathogenesis of hyperuricemia.Screening URAT1 inhibitors and studying their possible metabolic processes is a hot spot in the development of uric acid-lowering drugs.Studies have shown that many food-borne plant polyphenols have uric acid lowering activity with non-toxic side eff ects,and can be used to improve and alleviate hyperuricemia.In this study,we take galangin(GAL)as an example to explore the mechanism of plant polyphenols aff ecting hyperuricemia by inhibiting URAT1.Homology modeling was used to construct a three-dimensional model of URAT1 protein,and the structure was optimized.Ramachandran diagram was used to verify the rationality of model protein structure.A known URAT1 inhibitor,benzbromarone(BBR),was used to dock with URAT1 to determine the docking site and show the key amino acids.GAL and model protein were docked by molecular docking method to analyze their interaction.Meanwhile,comparing the interaction of BBR and GAL with the key amino acids of model proteins,the binding of GAL was more stable,suggesting that GAL could aff ects hyperuricemia by inhibiting URAT1.This paper aims to provide theoretical guidance for the development of new functional food ingredients for lowering uric acid.

Mechanism of Rosae Rugosae Flos fl avonoids in the treatment of hyperlipidemia and optimization of extraction process based on network pharmacology

This study aims to identify a natural plant chemical with hypolipidemic effects that can be used to treat high cholesterol without adverse reactions.Through network pharmacology screening,it was found that Rosae Rugosae Flos(RF)flavonoids had potential therapeutic effects on hyperlipidemia and its mechanism of action was discussed.TCMSP and GeneCards databases were used to obtain active ingredients and disease targets.Venn diagrams were drawn to illustrate the findings.The interaction network diagram was created using Cytoscape 3.8.0 software.The PPI protein network was constructed using String.GO and KEGG enrichment analysis was performed using Metascape.The results revealed 2 active flavonoid ingredients and 60 potential targets in RF.The key targets,including CCL2,PPARG,and PPARA,were found to play a role in multiple pathways such as the AGE-RAGE signaling pathway,lipid and atherosclerosis,and cancer pathway in diabetic complications.The solvent extraction method was optimized for efficient flavonoid extraction based on network pharmacology prediction results.This was achieved through a single factor and orthogonal test,resulting in an optimum process with a reflux time of 1.5 h,a solid-liquid ratio of 1:13 g/mL,and an ethanol concentration of 50%.