关键词:

头花蓼, 不同入药部位, 淋球菌感染, 网络药理学, UPLC-Q-Orbitrap-HRMS, 分子机制

Abstract:

This study aims to comparatively analyze the mechanisms of action of the stem,flower,and leaf flavonoids of Polygonum capitatum (PC) in the treatment of gonorrheal infection.Firstly,the UPLC-Q-Orbitrap-HRMS was employed to identify the types and concentration of flavonoids presented in the stems,flowers,and leaves of PC.Subsequently,based on flavonoids of peak area ratio more than 0.1%,the target differences of flavonoids from different parts of PC in the treatment of gonococcal infections was compared using the network pharmacological approach.Finally,the affinity between the nuclear active ingredients and key targets was validated using AutoDock Vina software.It was established that the quantities of flavonoids in the aboveground parts of PC was ranked in descending order as follows:flowers > leaves > stems.Additionally,the content of flavonoids in the leaves of PC was found to be highest,followed by the flowers,and then the stems.Among the flavonoids of PC,the content of quercitrin was higher than that of other compounds.Network pharmacological studies have revealed that the common core targets of flavonoids from different parts of PC in the treatment of gonococcal infections were TNF-α,PTGS2,MMP-9,MMP-2,and EGFR.The compound quercetin,which has the highest relative content in the stems,flowers,and leaves of PC,possess a binding energy with PTGS2 that is lower than -10 kcal/mol,as verified by molecular docking.This research reveals the differences in types and concentration of flavonoids presented in different parts of PC,and indicates that these flavonoids in various parts of PC may treat gonococcal infections through multiple pathways and targets.These results provide a reference basis for the clinical application of different parts of PC.

Key words:

Polygonum capitatum, different parts, gonococcal infection, network pharmacology, UPLC-Q-Orbitrap-HRMS, molecular mechanism