The essential oil from the raw and vinegar processed Rhizoma Curcumae ameliorate CCl4-incuded liver fibrosis: integrating network pharmacology and molecular mechanism evaluation

2021 ◽  
Author(s):  
Yi Chen ◽  
Wan Liao Wan Liao ◽  
Zongping Zhu ◽  
Jiao Chen ◽  
Qing Song Yang ◽  
...  
Keyword(s):  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Liver Fibrosis ◽  
Liver Cancer ◽  
Essential Oil ◽  
Molecular Mechanism ◽  
Chronic Liver ◽  
Network Pharmacology ◽  
Liver Injuries ◽  
Rhizoma Curcumae

Liver fibrosis caused by multiple chronic liver injuries, is a known contributor to cirrhosis, and even liver cancer. Rhizoma Curcumae as a Traditional Chinese Medicine (TCM) has been extensively used...

scholarly journals Integrating Data Mining, Network Pharmacology, and Molecular Docking Verification to Investigate the Molecular Mechanism of Traditional Chinese Medicine Prescriptions for Treating Male Infertility

2021 ◽  
Author(s):  
Xue Bai ◽  
Yibo Tang ◽  
Qiang Li ◽  
Guimin Liu ◽  
Dan Liu ◽  
...  
Keyword(s):  
Data Mining ◽  
Molecular Docking ◽  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Male Infertility ◽  
Signaling Pathway ◽  
Molecular Mechanism ◽  
Oxidant Stress ◽  
Estrogen Signaling ◽  
Network Pharmacology

Abstract Background: Male infertility (MI) affects almost 5% adult men worldwide, and 75% of these cases are unexplained idiopathic. There are limitations in the current treatment due to the unclear mechanism of MI, which highlight the urgent need for a more effective strategy or drug. Traditional Chinese Medicine (TCM) prescriptions have been used to treat MI for thousands of years, but their molecular mechanism is not well defined. Methods: Aiming at revealing the molecular mechanism of TCM prescriptions on MI, a comprehensive strategy integrating data mining, network pharmacology, and molecular docking verification was performed. Firstly, we collected 289 TCM prescriptions for treating MI from National Institute of TCM Constitution and Preventive Medicine for 6 years. Then, Core Chinese Materia Medica (CCMM), the crucial combination of TCM prescriptions, was obtained by the TCM Inheritance Support System from China Academy of Chinese Medical Sciences. Next, the components and targets of CCMM in TCM prescriptions and MI-related targets were collected and analyzed through network pharmacology approach.Results: The results showed that the molecular mechanism of TCM prescriptions for treating MI are regulating hormone, inhibiting apoptosis, oxidant stress and inflammatory. Estrogen signaling pathway, PI3K-Akt signaling pathway, HIF-1 signaling pathway, and TNF signaling pathway are the most important signaling pathways. Molecular docking experiments were used to further validate network pharmacology results. Conclusions: This study not only discovers CCMM and the molecular mechanism of TCM prescriptions for treating MI, but may be helpful for the popularization and application of TCM treatment.

scholarly journals Study on the Mechanism of Baimai Ointment in the Treatment of Osteoarthritis Based on Network Pharmacology and Molecular Docking with Experimental Verification

2021 ◽  
Vol 12 ◽  
Author(s):  
Yingyin Zhu ◽  
Wanling Zhong ◽  
Jing Peng ◽  
Huichao Wu ◽  
Shouying Du
Keyword(s):  
Molecular Docking ◽  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Signaling Pathway ◽  
Molecular Mechanism ◽  
Animal Experiments ◽  
Tibetan Medicine ◽  
Blue Staining ◽  
Network Pharmacology ◽  
Enzyme Linked Immunosorbent Assay

Purpose: The external preparation of the Tibetan medicine formula, Baimai ointment (BMO), has great therapeutic effects on osteoarthritis (OA). However, its molecular mechanism remains almost elusive. Here, a comprehensive strategy combining network pharmacology and molecular docking with pharmacological experiments was adopted to reveal the molecular mechanism of BMO against OA.Methods: The traditional Chinese medicine for systems pharmacology (TCMSP) database and analysis platform, traditional Chinese medicine integrated database (TCMID), GeneCards database, and DisGeNET database were used to screen the active components and targets of BMO in treating OA. A component–target (C-T) network was built with the help of Cytoscape, and the Gene Ontology and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment through STRING. Autodock Tools which was used to dock the key components and key target proteins was analyzed. Animal experiments were performed to verify the key targets of BMO. Hematoxylin–eosin and toluidine blue staining were used to observe the pathology of joints. Protein expression was determined using enzyme-linked immunosorbent assay.Results: Bioactive compounds and targets of BMO and OA were screened. The network analysis revealed that 17-β-estradiol, curcumin, licochalone A, quercetin, and glycyrrhizic acid were the candidate key components, and IL6, tumor necrosis factor (TNF), MAPK1, VEGFA, CXCL8, and IL1B were the candidate key targets in treating OA. The KEGG indicated that the TNF signaling pathway, NF-κB signaling pathway, and HIF-1 signaling pathway were the potential pathways. Molecular docking implied a strong combination between key components and key targets. The pathology and animal experiments showed BMO had great effects on OA via regulating IL6, TNF, MAPK1, VEGFA, CXCL8, and IL1B targets. These findings were consistent with the results obtained from the network pharmacology approach.Conclusion: This study preliminarily illustrated the candidate key components, key targets, and potential pathways of BMO against OA. It also provided a promising method to study the Tibetan medicine formula or external preparations.

scholarly journals A Network Pharmacology Study on the Active Ingredients and Potential Targets ofTripterygium wilfordiiHook for Treatment of Rheumatoid Arthritis

2019 ◽  
Vol 2019 ◽  
pp. 1-15 ◽  
Author(s):  
Wei Hu ◽  
Wanjin Fu ◽  
Xin Wei ◽  
Yang Yang ◽  
Chao Lu ◽  
...  
Keyword(s):  
Rheumatoid Arthritis ◽  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Molecular Mechanism ◽  
Rheumatic Diseases ◽  
Chinese Herbs ◽  
Network Pharmacology ◽  
Disease Network ◽  
Rheumatoid Arthritis Disease ◽  
Compound Target

Traditional Chinese medicine has specific effect on some chronic diseases in clinic, especially in rheumatic diseases.Tripterygium wilfordiiHook (TWH) is a traditional Chinese medicine commonly used in the treatment of rheumatoid arthritis (RA); the unique therapeutic effect has been confirmed by a large number of research papers. TWH has many compounds that lead to its active compounds. However, the potential targets and pharmacological and molecular mechanism of its action treatment of rheumatic diseases are not entirely clear. Therefore, the network pharmacology approach is needed to further study and explore its treatment mechanism. We have successfully set up 10 networks, including four major networks and other networks. Four major networks include rheumatoid arthritis disease network, compound-compound target network of TWH, TWH compound target-rheumatoid arthritis disease network, and TWH-rheumatoid arthritis disease-mechanism network. Other networks consist of RA disease and TWH related targets clusters, biological processes, and pathways network. Our study successfully predicted, explained, and confirmed the TWH of RA disease molecular synergy and found the potential of RA related targets, cluster, biological process, and pathways. This study not only provides prompts to the researcher who explores pharmacological and biological molecular mechanism of TWH applying to RA disease, but also proves a feasible method for discovering potential activated compounds from Chinese herbs.

scholarly journals Traditional Chinese Medicine Drynariae Rhizoma and Cuscuta Chinensis Suppress Osteoarthritis by Quercetin-AKT1 and Luteolin-IL6/VEGFA Direct Binding

2021 ◽  
Author(s):  
Xin-Zhou Huang ◽  
Hui Chen ◽  
Yu-Ming Wang ◽  
Xi-He Zhang ◽  
Ke-Bin Liu ◽  
...  
Keyword(s):  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Molecular Mechanism ◽  
Mechanism Of Action ◽  
Network Pharmacology ◽  
Active Components ◽  
Core Proteins ◽  
Direct Binding ◽  
Molecular Mechanism Of Action ◽  
Cuscuta Chinensis

Abstract Background: Drynaria Fortunei and Cuscuta Chinensis are among the most used traditional Chinese medicine herbal prescriptions and have a significant therapeutic effect on osteoarthritis. However, the purpose of this study intends to elaborate the molecular mechanism of action through network pharmacology. The active ingredients of TCM and the potential targets for the treatment of osteoarthritis were selected through the TCMSP, OMIM and Genecards. Results: The 27 components and 85/117 targets of Drynaria Fortunei and/or Cuscuta Chinensis were identified for osteoarthritis. Pharmacological and PPI network analysis identified top 3 active components (kaempferol, luteolin, and quercetin) and core proteins (IL6, AKT1, and VEGFA). GO and KEGG analysis identified the top 3 functions (cytokine and cell/nuclear receptor) and pathways (PI3K-Akt, TNF and IL-17). Molecular docking showed strong binding ability between quercetin-AKT1 and luteolin-IL6/VEGFA. Interaction analysis mapped the quercetin-AKT1 and luteolin-IL6/VEGFA binding to specific hydrogen and hydrophobic bonds. Conclusions: The main active components, common target proteins, functional activities, and signaling pathways of TCM Drynaria Fortunei and Cuscuta Chinensis for the treatment of osteoarthritis were identified by Network pharmacology. We found, for the first time, that drynariae rhizoma and cuscuta chinensis suppress osteoarthritis by quercetin-AKT1/IL6 and luteolin-VEGFA direct binding. Our findings have significant implication for our understanding of the molecular mechanism of action in the treatment of osteoarthritis and future development of osteoarthritis treatment using quercetin and luteolin.

scholarly journals A network pharmacology-based investigation on the bioactive ingredients and molecular mechanisms of Gelsemium elegans Benth against colorectal cancer

2021 ◽  
Vol 21 (1) ◽  
Author(s):  
Wancai Que ◽  
Maohua Chen ◽  
Ling Yang ◽  
Bingqing Zhang ◽  
Zhichang Zhao ◽  
...  
Keyword(s):  
Colorectal Cancer ◽  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulation ◽  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Molecular Mechanism ◽  
Enrichment Analysis ◽  
Dynamics Simulation ◽  
Network Pharmacology

Abstract Background Colorectal cancer (CRC) remains one of the leading causes of cancer-related death worldwide. Gelsemium elegans Benth (GEB) is a traditional Chinese medicine commonly used for treatment for gastrointestinal cancer, including CRC. However, the underlying active ingredients and mechanism remain unknown. This study aims to explore the active components and the functional mechanisms of GEB in treating CRC by network pharmacology-based approaches. Methods Candidate compounds of GEB were collected from the Traditional Chinese Medicine@Taiwan, Traditional Chinese Medicines Integrated Database, Bioinformatics Analysis Tool for Molecular mechanism of Traditional Chinese Medicine, and published literature. Potentially active targets of compounds in GEB were retrieved from SwissTargetPrediction databases. Keywords “colorectal cancer”, “rectal cancer” and “colon cancer” were used as keywords to search for related targets of CRC from the GeneCards database, then the overlapped targets of compounds and CRC were further intersected with CRC related genes from the TCGA database. The Cytoscape was applied to construct a graph of visualized compound-target and pathway networks. Protein-protein interaction networks were constructed by using STRING database. The DAVID tool was applied to carry out Gene Ontology and Kyoto Encyclopedia of Genes and Genome pathway enrichment analysis of final targets. Molecular docking was employed to validate the interaction between compounds and targets. AutoDockTools was used to construct docking grid box for each target. Docking and molecular dynamics simulation were performed by Autodock Vina and Gromacs software, respectively. Results Fifty-three bioactive compounds were successfully identified, corresponding to 136 targets that were screened out for the treatment of CRC. Functional enrichment analysis suggested that GEB exerted its pharmacological effects against CRC via modulating multiple pathways, such as pathways in cancer, cell cycle, and colorectal cancer. Molecular docking analysis showed that the representative compounds had good affinity with the key targets. Molecular dynamics simulation indicated that the best hit molecules formed a stable protein-ligand complex. Conclusion This network pharmacology study revealed the multiple ingredients, targets, and pathways synergistically involved in the anti-CRC effect of GEB, which will enhance our understanding of the potential molecular mechanism of GEB in treatment for CRC and lay a foundation for further experimental research.

scholarly journals DCABM-TCM, a Database of Constituents Absorbed into Blood and Metabolites of Traditional Chinese Medicine

2021 ◽  
Author(s):  
Xinyue Liu ◽  
Jinying Liu ◽  
Feng Xu ◽  
Runa Li ◽  
Lin Xing ◽  
...  
Keyword(s):  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Drug Development ◽  
Molecular Mechanism ◽  
Network Pharmacology ◽  
Literature Mining ◽  
Pharmacological Effects ◽  
Widespread Application ◽  
Blood Constituents ◽  
Modern Drug

Abstract Traditional Chinese Medicine (TCM) not only maintains the health of peoples in Asia but also provides a great resource of active natural products for modern drug development. However, owing to its diverse constituents and the complex interactions with the human body, it is still challenging to clarify its effective constituents and molecular mechanism. This greatly hinders its widespread application worldwide and TCM-based modern drug development. The vast majority of constituents in TCM can produce pharmacological effects only after they are absorbed into bloodstream. Compared with ordinary constituents generally detected in vitro, these that are verified to reach the bloodstream, including original constituents absorbed into blood and metabolites of original constituents produced by the gastrointestinal tract, intestinal microflora, and liver, are more likely to be really effective ones responsible for the pharmacological effects. Here we developed DCABM-TCM (a Database of Constituents Absorbed into Blood and Metabolites of TCM), the first database systematically collecting blood constituents of TCM prescriptions and herbs, including prototypes and metabolites experimentally-detected in blood, together with the corresponding detailed detection conditions by manual literature mining. Currently DCABM-TCM has collected 4206 blood constituents of 192 prescriptions and 194 herbs, and also integrated various related annotations including physicochemical properties, ADMET properties, and associated targets, functional terms, pathways, and diseases etc. Furthermore, DCABM-TCM supported two analysis functions, the network pharmacology analysis for TCM molecular mechanism elucidation and the target/pathway/disease-based screening of candidate blood constituents, herbs or prescriptions for TCM-based drug discovery. DCABM-TCM is freely assessable by http://bionet.ncpsb.org.cn/dcabm-tcm/ and is browsable and searchable for each of 6 kinds of entities, including prescriptions, herbs, blood constituents, targets, pathways, and diseases. DCABM-TCM will contribute to not only the elucidation of effective constituents and molecular mechanism of TCMs but also the discovery of TCM-derived drug-like compounds which are both bioactive and bioavailable, the feature investigation of absorbable natural compounds, and the quality control of herbs.

scholarly journals Tianma Formula Alleviates Dementia via ACER2-Mediated Sphingolipid Signaling Pathway Involving Aβ

2021 ◽  
Vol 2021 ◽  
pp. 1-20
Author(s):  
Haochang Lin ◽  
Sha Wu ◽  
Zhiying Weng ◽  
Hongyan Wang ◽  
Rui Shi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Signaling Pathway ◽  
Molecular Mechanism ◽  
Sphingolipid Metabolism ◽  
Network Pharmacology ◽  
Rna Seq ◽  
C Elegans ◽  
Metabolism Pathway

Objective. To reveal the molecular mechanism of the antagonistic effect of traditional Chinese medicine Tianma formula (TF) on dementia including vascular dementia (VaD) and Alzheimer’s disease (AD) and to provide a scientific basis for the study of traditional Chinese medicine for prevention and treatment of dementia. Method. The TF was derived from the concerted application of traditional Chinese medicine. We detected the pharmacological effect of TF in VaD rats. The molecular mechanism of TF was examined by APP/PS1 mice in vivo, Caenorhabditis elegans (C. elegans) in vitro, ELISA, pathological assay via HE staining, and transcriptome. Based on RNA-seq analysis in VaD rats, the differentially expressed genes (DEGs) were identified and then verified by quantitative PCR (qPCR) and ELISA. The molecular mechanisms of TF on dementia were further confirmed by network pharmacology and molecular docking finally. Results. The Morris water maze showed that TF could improve the cognitive memory function of the VaD rats. The ELISA and histological analysis suggested that TF could protect the hippocampus via reducing tau and IL-6 levels and increasing SYN expression. Meanwhile, it could protect the neurological function by alleviating Aβ deposition in APP/PS1 mice and C. elegans. In the RNA-seq analysis, 3 sphingolipid metabolism pathway-related genes, ADORA3, FCER1G, and ACER2, and another 5 nerve-related genes in 45 key DEGs were identified, so it indicated that the protection mechanism of TF was mainly associated with the sphingolipid metabolism pathway. In the qPCR assay, compared with the model group, the mRNA expressions of the 8 genes mentioned above were upregulated, and these results were consistent with RNA-seq. The protein and mRNA levels of ACER2 were also upregulated. Also, the results of network pharmacology analysis and molecular docking were consistent with those of RNA-seq analysis. Conclusion. TF alleviates dementia by reducing Aβ deposition via the ACER2-mediated sphingolipid signaling pathway.

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