Bioactive constituents and the molecular mechanism of Curcumae Rhizoma in the treatment of primary dysmenorrhea based on network pharmacology and molecular docking

Tong, Huangjin; Yu, Mengting; Fei, Chenghao; Ji, De; Dong, Jiajia; Su, Lianlin; Gu, Wei; Mao, Chunqin; Li, Lin; Bian, Zhenhua; Lu, Tu-Lin; Hao, Min; Zeng, Bailin

doi:10.1016/j.phymed.2021.153558

Cited by 45 publications

(43 citation statements)

References 52 publications

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“…In the clinic and acute PD model mice, PGF 2α substantially increases in both serum and uterine tissue, but PGE 2 decreases [ 22 , 23 ]. Here, the levels of PGF 2α and PGE 2 were measured on the 4th, 8th, 12th, and 16th days.…”

Section: Resultsmentioning

confidence: 99%

“…In recent years, many studies have been carried out focusing on the pathological mechanism of PD and tried to develop more drugs for PD treatment [ 16 , 17 , 18 , 19 , 20 , 21 , 22 ]. One acknowledged mechanism is that the overproduction of uterine PGs causes myometrial hypercontractility, resulting in ischemia and hypoxia of the uterine muscle and pain [ 2 , 4 ].…”

Section: Introductionmentioning

confidence: 99%

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The Establishment of a Mouse Model of Recurrent Primary Dysmenorrhea

Fang

Zhang

et al. 2022

IJMS

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Primary dysmenorrhea is one of the most common reasons for gynecologic visits, but due to the lack of suitable animal models, the pathologic mechanisms and related drug development are limited. Herein, we establish a new mouse model which can mimic the periodic occurrence of primary dysmenorrhea to solve this problem. Non-pregnant female mice were pretreated with estradiol benzoate for 3 consecutive days. After that, mice were injected with oxytocin to simulate menstrual pain on the 4th, 8th, 12th, and 16th days (four estrus cycles). Assessment of the cumulative writhing score, uterine tissue morphology, and uterine artery blood flow and biochemical analysis were performed at each time point. Oxytocin injection induced an equally severe writhing reaction and increased PGF2α accompanied with upregulated expression of COX-2 on the 4th and 8th days. In addition, decreased uterine artery blood flow but increased resistive index (RI) and pulsatility index (PI) were also observed. Furthermore, the metabolomics analysis results indicated that arachidonic acid metabolism; linoleic acid metabolism; glycerophospholipid metabolism; valine, leucine, and isoleucine biosynthesis; alpha-linolenic acid metabolism; and biosynthesis of unsaturated fatty acids might play important roles in the recurrence of primary dysmenorrhea. This new mouse model is able to mimic the clinical characteristics of primary dysmenorrhea for up to two estrous cycles.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The Establishment of a Mouse Model of Recurrent Primary Dysmenorrhea

Fang

Zhang

et al. 2022

IJMS

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“…In the present study, the binding energies of four SGLT2is and 21 targets were all below -5.0 kcal/mol (Fig. 7 A), indicating that these ligands and receptors could bind stability and spontaneously [ 41 ]. The local and whole docking mode between four SGLT2is and 4 key targets with the lowest binding energies are shown in Fig.…”

Section: Resultsmentioning

confidence: 86%

Pharmacological mechanisms of sodium-glucose co-transporter 2 inhibitors in heart failure with preserved ejection fraction

Liang

2022

BMC Cardiovasc Disord

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Background More and more evidence indicates sodium-glucose co-transporter 2 inhibitors (SGLT2is) may display clinical benefits for heart failure with preserved ejection fraction (HFpEF). However, the mechanisms of the action remain unclear. Methods A systematic pharmacology-based strategy was applied for predicting the potential molecular mechanisms of SGLT2is in HFpEF. The potential targets of SGLT2is and HFpEF were contained from diverse databases. After networks were constructed, Metascape was applied to functional enrichment. Moreover, the key findings were validated through molecular docking. Results We obtained 487 SGLT2is related targets and 1505 HFpEF related targets. The networks showed the complex relationship of HFpEF-target-HFpEF. The results of functional enrichment analysis suggested that several biological processes, including muscle system process, inflammatory response, vasculature development, heart development, regulation of MAPK cascade, positive regulation of ion transport, negative regulation of cell population proliferation, cellular response to nitrogen compound, apoptotic signaling pathway, multicellular organismal homeostasis, response to oxidative stress, regulation of cell adhesion, positive regulation of cell death, response to growth factor, and cellular response to lipid, and signaling pathways, such as cardiomyopathy, cAMP signaling pathway, cytokine-cytokine receptor interaction, apoptosis, MAPK signaling pathway, HIF-1 signaling pathway, calcium signaling pathway, and NF-kappa B signaling pathway. Finally, we validated the interactions and combinations of SGLT2is and core targets. Conclusion SGLT2is play the potential role of anti-HFpEF through the direct or indirect synergy of multiple targets and pathways. Our study promotes the explanation of the molecular mechanisms of SGLT2is in HFpEF.

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“…Network topology analysis, which contains many topological parameters, was applied to network pharmacology, among which edgecount is the most important parameter 48 . The edgecount of a node refers to the number of other nodes that interact with it 49 . We selected the nodes with more than twice the median edgecount of all nodes to construct the hub PPI.…”

Section: Methodsmentioning

confidence: 99%

Network pharmacology of iridoid glycosides from Eucommia ulmoides Oliver against osteoporosis

Wang

Fan

Feng

et al. 2022

Sci Rep

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Eucommia ulmoides Oliver is one of the commonly used traditional Chinese medicines for the treatment of osteoporosis, and iridoid glycosides are considered to be its active ingredients against osteoporosis. This study aims to clarify the chemical components and molecular mechanism of iridoid glycosides of Eucommia ulmoides Oliver in the treatment of osteoporosis by integrating network pharmacology and molecular simulations. The active iridoid glycosides and their potential targets were retrieved from text mining as well as Swiss Target Prediction, TargetNet database, and STITCH databases. At the same time, DisGeNET, GeneCards, and Therapeutic Target Database were used to search for the targets associated with osteoporosis. A protein–protein interaction network was built to analyze the interactions between targets. Then, DAVID bioinformatics resources and R 3.6.3 project were used to carry out Gene Ontology enrichment analysis and Kyoto Encyclopedia of Genes and Genomes pathway analysis. Moreover, interactions between active compounds and potential targets were investigated through molecular docking, molecular dynamic simulation, and binding free energy analysis. The results showed that a total of 12 iridoid glycosides were identified as the active iridoid glycosides of Eucommia ulmoides Oliver in the treatment of osteoporosis. Among them, aucubin, reptoside, geniposide and ajugoside were the core compounds. The enrichment analysis suggested iridoid glycosides of Eucommia ulmoides Oliver prevented osteoporosis mainly through PI3K-Akt signaling pathway, MAPK signaling pathway and Estrogen signaling pathway. Molecular docking results indicated that the 12 iridoid glycosides had good binding ability with 25 hub target proteins, which played a critical role in the treatment of osteoporosis. Molecular dynamic and molecular mechanics Poisson–Boltzmann surface area results revealed these compounds showed stable binding to the active sites of the target proteins during the simulations. In conclusion, our research demonstrated that iridoid glycosides of Eucommia ulmoides Oliver in the treatment of osteoporosis involved a multi-component, multi-target and multi-pathway mechanism, which provided new suggestions and theoretical support for treating osteoporosis.

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Bioactive constituents and the molecular mechanism of Curcumae Rhizoma in the treatment of primary dysmenorrhea based on network pharmacology and molecular docking

Cited by 45 publications

References 52 publications

The Establishment of a Mouse Model of Recurrent Primary Dysmenorrhea

The Establishment of a Mouse Model of Recurrent Primary Dysmenorrhea

Pharmacological mechanisms of sodium-glucose co-transporter 2 inhibitors in heart failure with preserved ejection fraction

Network pharmacology of iridoid glycosides from Eucommia ulmoides Oliver against osteoporosis

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