scholarly journals Phytochemical Analysis Using UPLC-MSn Combined with Network Pharmacology Approaches to Explore the Biomarkers for the Quality Control of the Anticancer Tannin Fraction of Phyllanthus emblica L. Habitat in Nepal

2021 ◽  
Vol 2021 ◽  
pp. 1-19
Author(s):  
Lingfang Wu ◽  
Qiunan Zhang ◽  
Wenyi Liang ◽  
Yongben Ma ◽  
Liying Niu ◽  
...  
Keyword(s):  
Quality Control ◽  
Tibetan Medicine ◽  
Network Pharmacology ◽  
Phytochemical Analysis ◽  
Therapeutic Effects ◽  
Phyllanthus Emblica ◽  
Active Ingredients ◽  
Simple Method ◽  
Chebulagic Acid ◽  
Traditional Tibetan Medicine

Phyllanthus emblica L. is widely used in traditional Tibetan medicine for its therapeutic effects on treating liver, kidney, and bladder problems. We have reported that the tannin fraction has a good anti-hepatocellular carcinoma effect, but its active ingredients are not clear. This study was to find the active ingredients of the tannin fraction using UPLC-MSn and network pharmacology. First of all, the UPLC-MSn method was employed to obtain high-resolution mass spectra of different components, and 110 compounds were obtained. Then a network pharmacology method was used to find biomarkers for quality control. Network pharmacology results showed that gallic acid, punicalagin A, punicalagin B, methyl gallate, geraniin, corilagin, chebulinic acid, chebulagic acid, and ellagic acid should be the biomarkers of the tannin fraction. Furthermore, 9 components were detected in the serum, which also proved that they could be biomarkers, because we generally believe that the ingredients which are absorbed into the blood are effective. In the end, a simple method for simultaneously determining the contents of the 9 compounds was constructed by HPLC-DAD. This research established a new method to find biomarkers of traditional Chinese medicine. This is of great significance to improving the quality standards of Tibetan medicine.

scholarly journals Applications, phytochemistry, pharmacological effects, pharmacokinetics, toxicity of Scutellaria baicalensis Georgi. and its probably potential therapeutic effects on COVID-19: a review

2020 ◽  
Vol 15 (1) ◽  
Author(s):  
Jia-Wen Song ◽  
Jia-Ying Long ◽  
Long Xie ◽  
Lin-Lin Zhang ◽  
Qing-Xuan Xie ◽  
...  
Keyword(s):  
Animal Feed ◽  
Scutellaria Baicalensis ◽  
Research Progress ◽  
Network Pharmacology ◽  
Chemical Components ◽  
Phytochemical Analysis ◽  
Therapeutic Effects ◽  
Pharmacological Effects ◽  
Active Ingredients ◽  
Wide Range

Abstract Scutellaria baicalensis Georgi. (SB) is a common heat-clearing medicine in traditional Chinese medicine (TCM). It has been used for thousands of years in China and its neighboring countries. Clinically, it is mostly used to treat diseases such as cold and cough. SB has different harvesting periods and processed products for different clinical symptoms. Botanical researches proved that SB included in the Chinese Pharmacopoeia (1st, 2020) was consistent with the medicinal SB described in ancient books. Modern phytochemical analysis had found that SB contains hundreds of active ingredients, of which flavonoids are its major components. These chemical components are the material basis for SB to exert pharmacological effects. Pharmacological studies had shown that SB has a wide range of pharmacological activities such as antiinflammatory, antibacterial, antiviral, anticancer, liver protection, etc. The active ingredients of SB were mostly distributed in liver and kidney, and couldn't be absorbed into brain via oral absorption. SB’s toxicity was mostly manifested in liver fibrosis and allergic reactions, mainly caused by baicalin. The non-medicinal application prospects of SB were broad, such as antibacterial plastics, UV-resistant silk, animal feed, etc. In response to the Coronavirus Disease In 2019 (COVID-19), based on the network pharmacology research, SB’s active ingredients may have potential therapeutic effects, such as baicalin and baicalein. Therefore, the exact therapeutic effects are still need to be determined in clinical trials. SB has been reviewed in the past 2 years, but the content of these articles were not comprehensive and accurate. In view of the above, we made a comprehensive overview of the research progress of SB, and expect to provide ideas for the follow-up study of SB.

scholarly journals Potential mechanisms of Guizhi decoction against hypertension based on network pharmacology and Dahl salt-sensitive rat model

2021 ◽  
Vol 16 (1) ◽  
Author(s):  
Jiye Chen ◽  
Yongjian Zhang ◽  
Yongcheng Wang ◽  
Ping Jiang ◽  
Guofeng Zhou ◽  
...  
Keyword(s):  
Signaling Pathway ◽  
Rat Model ◽  
Experimental Studies ◽  
Matrix Metalloproteinase 2 ◽  
Network Pharmacology ◽  
Pathway Enrichment Analysis ◽  
Therapeutic Effects ◽  
Active Ingredients ◽  
Active Compounds ◽  
Guizhi Decoction

Abstract Background Guizhi decoction (GZD), a classical Chinese herbal formula, has been widely used to treat hypertension, but its underlying mechanisms remain elusive. The present study aimed to explore the potential mechanisms and therapeutic effects of GZD on hypertension by integrating network pharmacology and experimental validation. Methods The active ingredients and corresponding targets were collected from the Traditional Chinese Medicine Systems Pharmacology database and Analysis Platform (TCMSP). The targets related to hypertension were identified from the CTD, GeneCards, OMIM and Drugbank databases. Multiple networks were constructed to identify the key compounds, hub targets, and main biological processes and pathways of GZD against hypertension. The Surflex-Dock software was used to validate the binding affinity between key targets and their corresponding active compounds. The Dahl salt-sensitive rat model was used to evaluate the therapeutic effects of GZD against hypertension. Results A total of 112 active ingredients, 222 targets of GZD and 341 hypertension-related targets were obtained. Furthermore, 56 overlapping targets were identified, five of which were determined as the hub targets for experimental verification, including interleukin 6 (IL-6), C–C motif chemokine 2 (CCL2), IL-1β, matrix metalloproteinase 2 (MMP-2), and MMP-9. Pathway enrichment analysis results indicated that 56 overlapping targets were mainly enriched in several inflammation pathways such as the tumor necrosis factor (TNF) signaling pathway, Toll-like receptor (TLR) signaling pathway and nuclear factor kappa-B (NF-κB) signaling pathway. Molecular docking confirmed that most active compounds of GZD could bind tightly to the key targets. Experimental studies revealed that the administration of GZD improved blood pressure, reduced the area of cardiac fibrosis, and inhibited the expression of IL-6, CCL2, IL-1β, MMP-2 and MMP-9 in rats. Conclusion The potential mechanisms and therapeutic effects of GZD on hypertension may be attributed to the regulation of cardiac inflammation and fibrosis.

scholarly journals Elucidation of the active compounds and molecular mechanisms of Smilacis Chinae Rhizoma for treatment of pelvic inflammatory disease based on network pharmacology and MMGBSA-docking

2020 ◽  
Author(s):  
Yunsen Zhang ◽  
Zikuang Zhao ◽  
Wenxiang Wang ◽  
Qi Li ◽  
Huimin Chen ◽  
...  
Keyword(s):  
Pelvic Inflammatory Disease ◽  
Signaling Pathway ◽  
Inflammatory Disease ◽  
Molecular Mechanisms ◽  
Binding Free Energy ◽  
Network Pharmacology ◽  
Therapeutic Effects ◽  
Active Ingredients ◽  
Active Compounds ◽  
Bidirectional Regulation

Abstract Background Smilacis Chinae Rhizoma (SCR) is widely used in the treatment of pelvic inflammatory disease (PID). However, its active ingredients and the mechanisms against PID remain elusive. This study aimed to clarify the active ingredients and explore their molecular mechanisms on PID. Method Network pharmacology and MMGBSA-docking exploited the active compounds and mechanisms against PID, as well as validating the binding mode of candidate targets.Results Network pharmacology revealed 32 active compounds and 718 compound-related targets mapped to 91 pathways which were clustered 7 genres (e.g., immunoregulation). C-T-P network and PPI analysis illustrated 17 PID-related targets, indicating that SCR may decrease inflammation, ameliorate fibrosis, and inhibit microorganisms via bidirectionally regulating IL-17 signaling pathway. Furthermore, active compounds were uncovered that bound to prostaglandin-endoperoxide synthase 2, matrix metalloprotein-9, lipocalin, signal transducer and activator of transcription 3, myeloperoxidase, and tumor necrosis factor. 19 active compounds (e.g., rutin (-66.43 kcal/mol), moracin M (-37.01 kcal/mol) and oxyresveratrol (-38.84 kcal/mol)) were found to show excellent binding free energy, demonstrating that H-bond, Pi electron cloud and electrostatic potential as the main binding ability to these targets. Conclusion Approach of network pharmacology and MMGBSA-docking revealed the active ingredients, such as rutin, moracin M, and oxyresveratrol, in SCR and dissected it exhibits the therapeutic effects (e.g., decrease inflammation, ameliorate fibrosis, and inhibit microorganisms) of PID by the bidirectional regulation of IL-17 signaling pathway.

scholarly journals Systems Study on the Antirheumatic Mechanism of Tibetan Medicated-Bath Therapy Using Wuwei-Ganlu-Yaoyu-Keli

2017 ◽  
Vol 2017 ◽  
pp. 1-10
Author(s):  
Tianhong Wang ◽  
Jian Yang ◽  
Xing Chen ◽  
Kehui Zhao ◽  
Jing Wang ◽  
...  
Keyword(s):  
Mechanism Of Action ◽  
Protein Interactions ◽  
Animal Experiment ◽  
Tibetan Medicine ◽  
Network Pharmacology ◽  
Expression Data ◽  
Protein Protein Interactions ◽  
Microarray Experiments ◽  
Traditional Tibetan Medicine ◽  
Bath Therapy

In clinical practice at Tibetan area of China, Traditional Tibetan Medicine formula Wuwei-Ganlu-Yaoyu-Keli (WGYK) is commonly added in warm water of bath therapy to treat rheumatoid arthritis (RA). However, its mechanism of action is not well interpreted yet. In this paper, we first verify WGYK’s anti-RA effect by an animal experiment. Then, based on gene expression data from microarray experiments, we apply approaches of network pharmacology to further reveal the mechanism of action for WGYK to treat RA by analyzing protein-protein interactions and pathways. This study may facilitate our understanding of anti-RA effect of WGYK from perspective of network pharmacology.

scholarly journals The Important Herbal Pair for the Treatment of COVID-19 and Its Possible Mechanisms

2020 ◽  
Author(s):  
Shujie Xia ◽  
Zhangfeng Zhong ◽  
Bizhen Gao ◽  
Chi Teng Vong ◽  
Jin Cai ◽  
...  
Keyword(s):  
Virus Disease ◽  
Mitogen Activated Protein Kinase ◽  
Network Pharmacology ◽  
Therapeutic Effects ◽  
Active Ingredients ◽  
Active Components ◽  
Ephedra Sinica ◽  
Rule Approach ◽  
Amygdalus Communis ◽  
Ephedra Sinica Stapf

Abstract Background: Corona Virus Disease 2019 (COVID-19) is an unprecedented disaster for people around the world. Many studies have shown that traditional Chinese medicines(TCM) are indeed effective in treating COVID-19. However, it is a hard work to find the most effective combination laws among numerous herbs as well as its potential mechanisms. The purpose of this article is to explore the combination laws of traditional Chinses medicine(TCM) prescriptions and pick out the most important herbal pair for treating COVID-19 and analyze the active components and potential mechanisms. Methods: We first systematically sorted out the TCM prescriptions recommended by leading experts for treating COVID-19 and the specific herbs they contained in different stages of disease. Next, the association rule approach was employed to examine the distribution and combination laws among these TCM prescription, and then picked out the most important herbal pair. On this basis, we further investigated the active ingredients and potential targets in the selected herbal pair by a network pharmacology approach. Result: We obtained 32 association rules for herb combinations in the process of TCM treatment for COVID-19. It was found that the combination of Amygdalus Communis Vas(ACV) and Ephedra sinica Stapf (ESS) had the highest confidence degree and lift value as well as high support degree, which can be used in almost all stages of COVID-19, so ACV and ESS (AE) was selected as the most important herbal pair. There were 26 active ingredients and 44 potential targets, which may be relate to the herbal pair of AE against COVID-19. The main active ingredients of AE against COVID-19 are quercetin, kaempferol, luteolin and the potential important targets are Interleukin 6 (IL-6), Mitogen-activated Protein Kinase 1 (MAPK)1, MAPK8, Interleukin-1β (IL-1β), Nuclear factor kappa-light-chain-enhancer of activated B cells (NF-kB) p65 subunit (RELA) and so on. The protein-protein interaction (PPI) cluster demonstrated that IL-6 was the seed in the cluster, which plays an important role in connecting other nodes in the PPI network. The significant pathways mainly involved in tumor necrosis factor (TNF), Toll-like receptor (TLR), hypoxia-inducible factor-1 (HIF-1), nucleotide-binding oligomerization domain (NOD)-like receptor(NLRs). Conclusion: Amygdalus Communis Vas and Ephedra sinica Stapf was the most important herbal pair in the treatment of COVID-19. The main active ingredients of AE against COVID-19 were quercetin, kaempferol, luteolin and the important targets were IL-6，MAPK1, MAPK8, IL-1β, RELA and so on. AE may have therapeutic effects against COVID-19 by affecting the pathological processes such as inflammatory and immune responses, cell apoptosis, hypoxia damage and other pathological processes through multiple components, multiple targets and multiple pathways.

scholarly journals Exploring the Potential Mechanism of Xiaokui Jiedu Decoction for Ulcerative Colitis Based on Network Pharmacology and Molecular Docking

2021 ◽  
Vol 2021 ◽  
pp. 1-11
Author(s):  
Bin Wang ◽  
Yang Liu ◽  
Jianhui Sun ◽  
Nailin Zhang ◽  
Xiaojia Zheng ◽  
...  
Keyword(s):  
Ulcerative Colitis ◽  
Molecular Docking ◽  
Enrichment Analysis ◽  
Network Pharmacology ◽  
Therapeutic Effects ◽  
Potential Mechanism ◽  
Related Gene ◽  
Active Ingredients ◽  
Colon Cells ◽  
Hub Gene

Introduction. Network pharmacology is in line with the holistic characteristics of TCM and can be used to elucidate the complex network of interactions between disease-specific genes and compounds in TCM herbal medicines. Here, we investigate the pharmacological mechanism of Xiaokui Jiedu decoction (XJD) for the treatment of ulcerative colitis (UC). Methods. The Computational Systems Biology Laboratory Platform (TCMSP) database was searched and screened for the active ingredients of all drugs in XJD. The Uniport database was used to retrieve possible gene targets for the therapeutic effects of XJD. GeneCards, PharmGKB, TTD, and OMIM databases were used to retrieve XJD-related gene targets. A herb-compound-protein network and a protein-protein interaction (PPI) network were constructed, and hub genes were screened for Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analyses. Finally, molecular docking was performed to validate the interrelationship between disease target proteins and active drug components. Results. A total of 135 XJD potential action targets, 5097 UC-related gene targets, and 103 XJD-UC intersection gene targets were screened. The hub gene targets of XJD that exert therapeutic effects on UC are RB1, MAPK1, TP53, JUN, NR3C1, MAPK3, and ESR1. GO enrichment analysis showed 741 biofunctional enrichments, and KEGG enrichment analysis showed 124 related pathway enrichments. Molecular docking showed that the active components of XJD (β-sitosterol, kaempferol, formononetin, quercetin, and luteolin) showed good binding activities to five of the six hub gene targets. Discussion. The active ingredients of XJD (β-sitosterol, kaempferol, formononetin, quercetin, and luteolin) may regulate the inflammatory and oxidative stress-related pathways of colon cells during the course of UC by binding to the hub gene targets. This may be a potential mechanism of XJD in the treatment of UC.

scholarly journals Examining the effector mechanisms of Xuebijing Injection on COVID-19 based on network pharmacology.

2020 ◽  
Author(s):  
Wenjiang Zheng ◽  
Qian Yan ◽  
Yongshi Ni ◽  
Shaofeng Zhan ◽  
Liuliu Yang ◽  
...  
Keyword(s):  
Growth Factor ◽  
Protein Kinase ◽  
Signaling Pathway ◽  
Cellular Response ◽  
Network Pharmacology ◽  
Pathway Enrichment Analysis ◽  
Therapeutic Effects ◽  
Active Ingredients ◽  
Effector Mechanism ◽  
Effector Mechanisms

Abstract Objective: To examine the potential effector mechanisms of Xuebijing (XBJ) on coronavirus disease 2019 (COVID-19) based on network pharmacology.Methods: We searched Chinese and international papers to obtain the active ingredients of XBJ. Then, we compiled COVID-19 disease targets from the GeneCards gene database and via literature searches. Next, we used the SwissTargetPrediction database to predict XBJ’s effector targets and map them to the abovementioned COVID-19 disease targets in order to obtain potential therapeutic targets of XBJ. Cytoscape software version 3.7.0 was used to construct a “XBJ active-compound-potential-effector target” network and protein-protein interaction (PPI) network, and then to carry out network topology analysis of potential targets. We used the ClueGO and CluePedia plugins in Cytoscape to conduct gene ontology (GO) biological process (BP) analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) signaling pathway enrichment analysis of XBJ’s effector targets. Results: We obtained 144 potential COVID-19 effector targets of XBJ. Fourteen of these targets—glyceraldehyde 3-phosphate dehydrogenase (GAPDH), albumin (ALB), tumor necrosis factor (TNF), epidermal growth factor receptor (EGFR), mitogen-activated protein kinase 1 (MAPK1), Caspase-3 (CASP3), signal transducer and activator of transcription 3 (STAT3), MAPK8, prostaglandin-endoperoxide synthase 2 (PTGS2), JUN, interleukin-2 (IL-2), estrogen receptor 1 (ESR1), and MAPK14—had degree values >40 and therefore could be considered key targets. They participated in extracellular signal–regulated kinase 1 and 2 (ERK1, ERK2) cascade, the T-cell receptor signaling pathway, activation of MAPK activity, cellular response to lipopolysaccharide, and other inflammation- and immune-related BPs. XBJ exerted its therapeutic effects through the renin–angiotensin system (RAS), nuclear factor κ-light-chain-enhancer of activated B cells (NF-κB), MAPK, phosphatidylinositol-4, 5-bisphosphate 3-kinase (PI3K)–protein kinase B (Akt)–vascular endothelial growth factor (VEGF), toll-like receptor (TLR), TNF, and inflammatory-mediator regulation of transient receptor potential (TRP) signaling pathways to ultimately construct a “ingredient-target-pathway” effector network. Conclusion: The active ingredients of XBJ regulated different genes, acted on different pathways, and synergistically produced anti-inflammatory and immune-regulatory effects, which fully demonstrated the synergistic effects of different components on multiple targets and pathways. Our study demonstrated that existing studies on the pharmacological mechanisms of XBJ in the treatment of sepsis and severe pneumonia, could explain the effector mechanism of XBJ in COVID-19 treatment, and those provided a preliminary examination of the potential effector mechanism in this disease.

Longzhibu disease and its therapeutic effects by traditional Tibetan medicine: Ershi-wei Chenxiang pills

2020 ◽  
Vol 249 ◽  
pp. 112426 ◽  
Author(s):  
Ya Hou ◽  
Xiangmao Qieni ◽  
Ning Li ◽  
Jinrong Bai ◽  
Rui Li ◽  
...  
Keyword(s):  
Tibetan Medicine ◽  
Therapeutic Effects ◽  
Traditional Tibetan Medicine

scholarly journals Network pharmacology evaluation of the active ingredients and potential targets of XiaoLuoWan for application to uterine fibroids

2020 ◽  
Vol 40 (12) ◽  
Author(s):  
Yonghui Yu ◽  
Fang Yang ◽  
Hong Liu
Keyword(s):  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Calcium Signaling ◽  
Signaling Pathway ◽  
Uterine Fibroids ◽  
Therapeutic Targets ◽  
Network Pharmacology ◽  
Therapeutic Effects ◽  
Active Ingredients ◽  
Calcium Signaling Pathway

Abstract XiaoLuoWan (XLW) is a classical formula in traditional Chinese medicine (TCM) that has satisfactory therapeutic effects for uterine fibroids (UFs). However, its underlying mechanisms remain unclear. To elucidate the pharmacological actions of XLW in treating UFs, an ingredient–target–disease framework was proposed based on network pharmacology strategies. The active ingredients in XLW and their putative targets were obtained from the TCM systems pharmacology database and analysis platform (TCMSP) and Bioinformatics Analysis Tool for Molecular mechANism of Traditional Chinese Medicine (BATMAN-TCM) platforms. The known therapeutic targets of UFs were acquired from the DigSee and DrugBank databases. Then, the links between putative XLW targets and therapeutic UF targets were identified to establish interaction networks by Cytoscape. Finally, Gene Ontology (GO) enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway analyses of overlapping gene targets were performed in the STRING database and visualized in R software. In total, 9 active compounds were obtained from 74 ingredients, with 71 curative targets predicted in XLW. Moreover, 321 known therapeutic targets were closely related to UFs, with 29 targets overlapping with XLW and considered interacting genes. Pathway enrichment revealed that the calcium signaling pathway was significantly enriched and the mitogen-activated protein kinase (MAPK) signaling pathway, cAMP signaling pathway, cancer and vascular smooth muscle contraction pathways, cGMP-PKG signaling pathway, and AGE-RAGE signaling pathway were closely associated with XLW intervention for UFs. In conclusion, the network pharmacology detection identified 9 available chemicals as the active ingredients in XLW that may relieve UFs by regulating 29 target genes involved in the calcium signaling pathway, MAPK pathway and cAMP pathway. Network pharmacology analyses may provide more convincing evidence for the investigation of classical TCM prescriptions, such as XLW.

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