Potential active compounds and molecular mechanism of Xuefu Zhuyu decoction for atherosclerosis, based on network pharmacology and molecular docking

Abstract

To explore the potential active compounds and molecular mechanism of Xuefu Zhuyu decoction (XFZYD) in the treatment of atherosclerosis (AS) based on network pharmacology and molecular docking. The effective components and action targets of XFZYD were screened by using TCMSP database. And then, the action targets of AS were collected by GeneCards database. The intersection targets between the effective components’ targets of XFZYD and AS-related action targets were used to construct PPI networks. GO and Kyoto Encyclopedia of Genes and Genomes enrichment analysis were performed on these intersection targets. Finally, molecular docking software was used to excavate the active compounds of the core targets VEGFA and AKT1. We detected 225 active components of XFZYD, and found that quercetin, kaempferol, luteolin, naringenin, β-sitosterol, isorhamnetin, stigmasterol, baicalein, nobiletin, and β-carotene are the potential active compounds of XFZYD; STAT3, IL6, JUN, VEGFA, MAPK14, and AKT1 are the core target proteins of the active compounds, among which VEGFA and AKT1 are the key target proteins. PPI network results showed that β-carotene, quercetin, kaempferol, luteolin, and naringenin had higher degree values and more corresponding targets than other 5 active compounds and had the stable binding ability to regulatory proteins VEGFA and AKT1. The core components β-carotene, quercetin, kaempferol, and luteolin exerted their therapeutic effects on AS by acting on the key target proteins VEGFA and AKT1 to regulate fluid shear stress and the AGE-RAGE signaling pathway and IL-17 signaling pathway of diabetic complications of AS. The molecular docking results showed that VEGFA and AKT1 had great docking ability with the targeted active compounds, and β-carotene is the best. The active components of XFZYD, including β -carotene, quercetin, kamanol, and luteolin, can act on VEGFA and AKT1. These active ingredients play a role in alleviating and treating AS by regulating fluid shear stress and participating in signaling pathways such AS AGE-RAGE of atherosclerosis and diabetes mellitus complicated with AS. β-carotene is a potential inhibitor of VEGFA and AKT1 and treats AS through antioxidant action.

Prediction and analysis of components and functions of Ixeris chinensis based on network pharmacology and molecular docking

“…Molecular docking technology can analyze the optimal binding sites between active components and targets, providing valuable insights into the mechanisms of drug action in treating diseases. Lin Shenghua and others ( 56 ) conducted molecular docking on the top 6 targets and the top 3 active components of Xuefu Zhuyu oral liquid for anti-thrombotic activity. The binding energies were between −5 and − 9.5KJ/mol, indicating that the active components of Xuefu Zhuyu oral liquid effectively bind with disease-related targets.…”

Persicae Semen Promotes Bone Union in Rat Fractures by Stimulating Osteoblastogenesis through BMP-2 and Wnt Signaling

“…However, this particular component alone did not produce a healing phenotype. PS is composed of cyanides, triterpenes, steroids, phenolic acids, and fatty acids, and representative components include amygdalin, prunasin, β-sitosterol, campesterol, chlorogenic acid, oleic acid, and linoleic acid [ 16 , 45 , 46 ]; among them, β-sitosterol [ 47 ], chlorogenic acid [ 48 ], and linoleic acid [ 49 ] are known to promote osteoblast differentiation. β-sitosterol upregulates RUNX2 through the induction of ERK and p-38, chlorogenic acid upregulates BMP-2/RUNX2, and finally linoleic acid upregulates RUNX2 through the Wnt mechanism to promote osteoblast differentiation.…”

3D-QSAR, molecular docking and molecular dynamics analysis of pyrazole derivatives as MALT1 inhibitors

“…Prior to docking, optimizations such as dehydration and hydrogenation of the proteins were required. 28 The docking pocket was generated using the original ligand (CW5801) (Fig. 2).…”