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Uncovering the action mechanism of polydatin via network pharmacological target prediction.

ABSTRACT: Polydatin (PD), a small natural compound originally extracted from Polygonum cuspidatum, exerts distinct biological functions in a variety of diseases. However, the action mechanism of PD has yet to be systematically explored. In this study, we firstly corroborated the druggability of PD by evaluating the medicinal properties of PD using a TCMSP server. We then conducted in silico target-prediction for PD using PharmMapper and ChemMapper, which led to the identification of 15 potential targets overlapping in both approaches. These 15 targets were subsequently evaluated by GeneMANIA, GO biological process and KEGG pathway analysis, which finally contribute to the construction of a drug-target-pathway network for PD. The network analysis revealed that these targets were mainly associated with cancer, cell growth and apoptosis, hormones and other physiological processes, outlining the pharmacological influences of PD on multiple integrated pathways involved in a particular network.

SUBMITTER: Pan B

PROVIDER: S-EPMC9080635 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature

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Uncovering the action mechanism of polydatin via network pharmacological target prediction.

Pan Boyu B Ren Yuanyuan Y Liu Liren L

RSC advances 20180523 34

Polydatin (PD), a small natural compound originally extracted from Polygonum cuspidatum, exerts distinct biological functions in a variety of diseases. However, the action mechanism of PD has yet to be systematically explored. In this study, we firstly corroborated the druggability of PD by evaluating the medicinal properties of PD using a TCMSP server. We then conducted in silico target-prediction for PD using PharmMapper and ChemMapper, which led to the identification of 15 poten ...[more]

PMID: 35539671

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Project description:BackgroundYeju Jiangya decoction (CIF) is an herbal formula from traditional Chinese medicine (TCM) for the treatment of hypertension.Materials and methodsBased on the analysis of network pharmacology, combined with in animal experiments, the network pharmacology was used to explore the potential proteins and mechanisms of CIF against hypertension. The bioactive compounds of CIF were screened by using the platform, and the targets of hypertension and CIF were collected. Then, the Kyoto Encyclopedia of Genes and Genomes (KEGG) and protein-protein interaction network (PPI) core targets were carried out, and the useful proteins were found by molecular docking technology. Finally, we used N-nitro-L-arginine (L-NNA) induced hypertension model rats to confirm the effect and mechanism of CIF on hypertension.Results14 bioactive compounds of CIF passed the virtual screening criteria, and 178 overlapping targets were identified as core targets of CIF against hypertension. The CIF-related target network with 178 nodes and 344 edges is constructed. The topological results show that quercetin and luteolin are the key components in the network. The key targets NOS3 (nitric oxide synthase 3) and NOS2 (nitric oxide synthase 2) were screened by the protein-protein interaction network. The analysis of target protein pathway enrichment showed that the accumulation pathway is related to the vascular structure of CIF regulation of hypertension. Further verification based on molecular docking results showed that NOS3 had the good binding ability with quercetin and luteolin. On the other hand, NOS3 has an important relationship with the composition of blood vessels. Furthermore, the animal experiment indicated that after the L-NNA-induced hypertension rat model was established, CIF intervention was given by gavage for 3 weeks, and it can decrease serum concentrations of endothelin-1 (ET-1) and thromboxane B2 (TXB2), increase the expression of nitric oxide (NO) and prostacyclin 2 (PGI2), and improve renal, cardiac, and aortic lesions. At the same time, it can reduce blood pressure and shorten vertigo time. Western blot (WB) and immunohistochemistry (IHC) analyses indicated that CIF may downregulate the expression of NOS3, guanylyl cyclase-alpha 1 (GC-α1), guanylyl cyclase-alpha 2 (GC-α2), and protein kinase CGMP-dependent 1 (PRKG1). These results suggest that CIF may play an antihypertensive role by inhibiting the activation of the NOS3/PRKG1 pathway.ConclusionsThe results of this study indicate that CIF has the ability to improve target organs, protect endothelial function, and reduce blood pressure and that CIF might be a potential therapeutic drug for the prevention of hypertension. It provides new insight into hypertension and the potential biological basis and mechanism for CIF clinical research.

Dataset Information

Uncovering the action mechanism of polydatin via network pharmacological target prediction.

Publications

Uncovering the action mechanism of polydatin <i>via</i> network pharmacological target prediction.

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