scholarly journals Identification of Multi-Target Anti-AD Chemical Constituents From Traditional Chinese Medicine Formulae by Integrating Virtual Screening and In Vitro Validation

2021 ◽  
Vol 12 ◽  
Author(s):  
Baoyue Zhang ◽  
Jun Zhao ◽  
Zhe Wang ◽  
Pengfei Guo ◽  
Ailin Liu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Virtual Screening ◽  
Cell Model ◽  
Chemical Constituents ◽  
New Drugs ◽  
Molecular Docking Study ◽  
Biological Validation

Alzheimer’s disease (AD) is a neurodegenerative disease that seriously threatens the health of the elderly. At present, no drugs have been proven to cure or delay the progression of the disease. Due to the multifactorial aetiology of this disease, the multi-target-directed ligand (MTDL) approach provides an innovative and promising idea in search for new drugs against AD. In order to find potential multi-target anti-AD drugs from traditional Chinese medicine (TCM) formulae, a compound database derived from anti-AD Chinese herbal formulae was constructed and predicted by the anti-AD multi-target drug prediction platform established in our laboratory. By analyzing the results of virtual screening, 226 chemical constituents with 3 or more potential AD-related targets were collected, from which 16 compounds that were predicted to combat AD through various mechanisms were chosen for biological validation. Several cell models were established to validate the anti-AD effects of these compounds, including KCl, Aβ, okadaic acid (OA), SNP and H2O2 induced SH-SY5Y cell model and LPS induced BV2 microglia model. The experimental results showed that 12 compounds including Nonivamide, Bavachromene and 3,4-Dimethoxycinnamic acid could protect model cells from AD-related damages and showed potential anti-AD activity. Furthermore, the potential targets of Nonivamide were investigated by molecular docking study and analysis with CDOCKER revealed the possible binding mode of Nonivamide with its predicted targets. In summary, 12 potential multi-target anti-AD compounds have been found from anti-AD TCM formulae by comprehensive application of computational prediction, molecular docking method and biological validation, which laid a theoretical and experimental foundation for in-depth study, also providing important information and new research ideas for the discovery of anti-AD compounds from traditional Chinese medicine.

Phytochemistry and Pharmacology of the Genus Pedicularis Used in Traditional Chinese Medicine

2014 ◽  
Vol 42 (05) ◽  
pp. 1071-1098 ◽  
Author(s):  
Mao-Xing Li ◽  
Xi-Rui He ◽  
Rui Tao ◽  
Xinyuan Cao
Keyword(s):  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Chemical Constituents ◽  
Iridoid Glycosides ◽  
In Vivo Studies ◽  
Chemical Components ◽  
Wide Range ◽  
Phenylpropanoid Glycosides

In the present review, the literature data on the chemical constituents and biological investigations of the genus Pedicularis are summarized. Some species of Pedicularis have been widely applied in traditional Chinese medicine. A wide range of chemical components including iridoid glycosides, phenylpropanoid glycosides (PhGs), lignans glycosides, flavonoids, alkaloids and other compounds have been isolated and identified from the genus Pedicularis. In vitro and in vivo studies indicated some monomer compounds and extracts from the genus Pedicularis have been found to possess antitumor, hepatoprotective, anti-oxidative, antihaemolysis, antibacterial activity, fatigue relief of skeletal muscle, nootropic effect and other activities.

Mechanism of Sini Decoction on Coronary Heart Disease in Molecular Level

2013 ◽  
Vol 756-759 ◽  
pp. 2868-2872
Author(s):  
Wei Ye Tao ◽  
Lai You Wang ◽  
Guo Hua Cheng ◽  
Jun Liu ◽  
Lang Ping Tang
Keyword(s):  
Coronary Heart Disease ◽  
Heart Disease ◽  
Molecular Docking ◽  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Small Molecules ◽  
Molecular Level ◽  
New Drugs ◽  
Curative Effect ◽  
Material Basis

Sini Decoction is a traditional Chinese medicine which has a curative effect. The mode of action between small molecules and the targets were presented visually, which provided an in-depth interpretation about the pharmacodynamic material basis. It is valuable for the research and development of new drugs. Experimental results show that we can reveal the treatment mechanism of Sini Decoction in molecular level by molecular docking.

Excavating Anticonvulsant Compounds from Prescriptions of Traditional Chinese Medicine in the Treatment of Epilepsy

2018 ◽  
Vol 46 (04) ◽  
pp. 707-737 ◽  
Author(s):  
Zefeng Zhao ◽  
Xirui He ◽  
Cuixia Ma ◽  
Shaoping Wu ◽  
Ye Cuan ◽  
...  
Keyword(s):  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Therapeutic Strategy ◽  
In Vitro Models ◽  
New Drugs ◽  
Treatment Of Epilepsy ◽  
Effective Therapeutic Strategy ◽  
Promising Source

Traditional Chinese medicine (TCM) has a long history and been widely used in prevention and treatment of epilepsy in China. This paper is intended to review the advances in the active anticonvulsant compounds isolated from herbs in the prescription of TCM in the treatment of epilepsy. These compounds were introduced with the details including classification, CAS number specific structure and druggability data. Meanwhile, much of the research in these compounds in the last two decades has shown that they exhibited favorable pharmacological properties in treatment of epilepsy both in in vivo and in vitro models. In addition, in this present review, the evaluation of the effects of the anticonvulsant classical TCM prescriptions is discussed. According to these rewarding pharmacological effects and chemical substances, the prescription of TCM herbs could be an effective therapeutic strategy for epilepsy patients, and also could be a promising source for the development of new drugs.

GANODERMA LUCIDUM: A TRADITIONAL CHINESE MEDICINE USED FOR CURING TUMORS

2021 ◽  
pp. 1-13
Author(s):  
ARUN KUMAR
Keyword(s):  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Ganoderma Lucidum ◽  
Herbal Remedy ◽  
Chemical Constituents ◽  
Deciduous Trees ◽  
Pharmacological Mechanism ◽  
Coffee Powder

Ganoderma lucidum is generally called “Lingzhi or Reishi”, and also be a Traditional Chinese medicine utilized in over 2000 y for their better therapeutic activity like antitumor, antiallergenic, antiviral, hepatoprotective, antioxidant, hypotensive, immunomodulator, hypoglycemic, anti-inflammatory, antithrombotic, antibacterial and many other health benefits. Ganoderma lucidum is one of the oldest herbal remedy found and grow in wide variety parts on deciduous trees (dead/dying tree) specifically in oak, pyrus, maple, elm, willow, sweetgum, magnolia, locust, acer, betula, castanea, coryolus, fagus, populus, plums and other plants species. It also be contains 400 major bioactive chemical constituents include polysaccharides, triterpenoids, polysaccharide-peptide complex, β-glucans, lectins, natural germanium (Ge), adenosine, phenols, steroids, amino acids, lignin, vitamins, nucleotides or nucleosides possesses specific curative properties and formed a wide variety of viable products from Ganoderma fruiting bodies, mycelia, spores i.e. coffee, powder, dietary enhancements, tea, spore items, drinks, syrups, toothpastes, cleansers or creams. Many in vitro or in vivo analyses with regards Ganoderma lucidum evidenced their antitumor activity but some conducted clinical studies are questionable and remains undefined for their antitumor effect. Though, we reviewed and summarized in this article about treatment and various pharmacological mechanism against tumor with respect to extract (polysaccharide and triterpenoid) of Ganoderma lucidum.

Traditional Chinese Medicine: A Treasured Natural Resource of Anticancer Drug Research and Development

2014 ◽  
Vol 42 (03) ◽  
pp. 543-559 ◽  
Author(s):  
Chao-Yun Wang ◽  
Xian-Yong Bai ◽  
Chun-Hua Wang
Keyword(s):  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
The United States ◽  
Natural Compounds ◽  
Molecular Structures ◽  
New Drugs ◽  
Signal Pathways ◽  
Active Ingredients ◽  
Antitumor Properties

To discover and develop novel natural compounds, active ingredients, single herbs and combination formulas or prescriptions in traditional Chinese medicine (TCM) with therapeutic selectivity that can preferentially kill cancer cells and inhibit the amplification of cancer without significant toxicity is an important area in cancer therapy. A lot of valuable TCMs were applied as alternative or complementary medicines in the United States and Europe. But these TCMs, as one of the main natural resources, were widely used to research and develop new drugs in Asia. In TCMs, some specific herbs, animals, minerals and combination formulas were recorded and exploited due to their active ingredients and specific natural compounds with antitumor activities. The article focused on the antitumor properties of natural compounds and combination formulas or prescriptions in TCMs, described its influence on tumor progression, angiogenesis, metastasis, and revealed its mechanisms of antitumor and inhibitory action. Among the nature compounds, triptolide, berberine, matrine, oxymatrine, kurarinone and deoxypodophyllotoxin (DPT) with specific molecular structures have been separated, purified, and evaluated their antitumor properties in vitro and in vivo. Cancer is a multifactorial and multistep disease, so the treatment effect of combination formulas and prescriptions in TCMs involving multi-targets and multi-signal pathways on tumor may be superior than that of agents targeting a single molecular target alone. Shi Quan Da Bu Tang and Yanshu injection, as well known combination formulas and prescriptions in TCMs, have shown an excellent therapeutic effect on cancer.

scholarly journals Network pharmacology for the identification of phytochemicals in traditional Chinese medicine for COVID-19 that may regulate interleukin-6

2020 ◽  
Author(s):  
Chun Liang ◽  
Wenhao Niu ◽  
Feng Wu ◽  
Wenyue Cao ◽  
Zonggui Wu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Binding Affinity ◽  
Ursolic Acid ◽  
Interleukin 6 ◽  
Chemical Constituents ◽  
Gene Clusters ◽  
Network Pharmacology ◽  
Biological Processes

Objective: “Three formulas and three medicines,” namely, Jinhua Qinggan Granule, Lianhua Qingwen Capsule, Xuebijing Injection, Qingfei Paidu Decoction, HuaShi BaiDu Formula, and XuanFei BaiDu Granule, were proven to be effective for coronavirus disease 2019 (COVID-19) treatment. This study aimed to identify the active chemical constituents of this traditional Chinese medicine (TCM) and investigate their mechanisms through interleukin-6 (IL-6) integrating network pharmacological approaches.Methods: We collected the compounds from all herbal ingredients of the previously mentioned TCM, but those that could downregulate IL-6 were screened through the network pharmacology approach. Then, we modeled molecular docking to evaluate the binding affinity between compounds and IL-6. Furthermore, we analyzed the biological processes and pathways of compounds. Lastly, we screened out the core genes of compounds through the construction of the protein-protein interaction network and the excavation of gene clusters of compounds.Results: The network pharmacology research showed that TCM could decrease IL-6 using several compounds, such as quercetin, ursolic acid, luteolin, and rutin. Molecular docking results showed that the molecular binding affinity with IL-6 of all compounds except γ-aminobutyric acid was < −5.0 kJ/mol, indicating the potential of numerous active compounds in TCM to directly interact with IL-6, leading to an anti-inflammation effect. Finally, Cytoscape 3.7.2 was used to topologize the biological processes and pathways of compounds, revealing potential mechanisms for COVID-19 treatment.Conclusion: These results indicated the positive effect of TCM on the prevention and rehabilitation of COVID-19 in at-risk people. Quercetin, ursolic acid, luteolin, and rutin could inhibit COVID-19 by downregulating IL-6.

Synthesis, Characterization, Biological Evaluation and Molecular Docking Studies of New Oxoacrylate and Acetamide on heLa Cancer Cell Lines

2020 ◽  
Vol 16 ◽  
Author(s):  
Nevin Çankaya ◽  
Mehmetcan İzdal ◽  
Serap Yalçin Azarkan
Keyword(s):  
Molecular Docking ◽  
Hela Cell ◽  
Anticancer Activity ◽  
Cell Line ◽  
Critical Role ◽  
Biological Evaluation ◽  
New Drugs ◽  
Hela Cell Line ◽  
Molecular Docking Study

Background: In recent years, discovery and development of new drugs play a critical role in cancer therapy. Objective: In this study, the effect of MPAEA and p-acetamide on cellular toxicity and on silico in HeLa cancer cells have been investigated. Methods: In this study, 2-choloro-N-(4-methoxyphenyl)acetamide (p-acetamide) and 2-(4-methoxyphenylamino)-2- oxoethyl acrylate (MPAEA) have been synthesized and characterized by FTIR, 1H, and 13C-NMR. Cytotoxicity of pacetamide and MPAEA have been investigated by XTT cell proliferation assay on the HeLa cell line. IC50 values of pacetamide and MPAEA have been identified on the HeLa cell line. Further, molecular docking study was carried out by Autodock Vina using BCL-2 (PDB ID: 4MAN), BCL-W (PDB ID: 2Y6W), MCl-1 (PDB ID: 5FDO) AKT (PDB ID: 4GV1) and BRAF (PDB ID: 5VAM) as a possible apoptotic target for anticancer activity. Results: According to the obtained results, MPAEA and p-acetamide were successfully synthesized and characterized. The interactions between ligands and anti-apoptotic proteins were evaluated by molecular docking and their free energy of binding were calculated and used as descriptor. Conclusion: In vitro and in silico the results demonstrated that MPAEA had potent anticancer activity on HeLa cell line.

scholarly journals Network Pharmacology and Molecular Docking Study of Zhishi-Baizhu Herb Pair in the Treatment of Gastric Cancer

2021 ◽  
Vol 2021 ◽  
pp. 1-18
Author(s):  
Ying Qu ◽  
Xiangyang Yang ◽  
Jingxiang Li ◽  
Shuxin Zhang ◽  
Shiying Li ◽  
...  
Keyword(s):  
Gastric Cancer ◽  
Molecular Docking ◽  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Signaling Pathways ◽  
Network Pharmacology ◽  
Chemical Components ◽  
Disease Genes ◽  
Molecular Docking Study ◽  
Cancer Pathogenesis

Objective. This study aimed to investigate the possible mechanism of the Zhishi and Baizhu herb pair in the treatment of gastric cancer by means of network pharmacology and molecular docking and to provide a theoretical basis for experiments and clinical application of traditional Chinese medicine for treating gastric cancer. Methods. The main active chemical components of Zhishi and Baizhu were screened through Traditional Chinese Medicine Systems Pharmacology (TCMSP) database and selected by using the thresholds of oral bioavailability ≥30% and drug-likeness ≥18%. The targets of Zhishi and Baizhu were obtained from TCMSP, Therapeutic Targets Database (TTD), and the DrugBank database. The corresponding genes of the targets were retrieved from the UniProt database, and the gastric cancer targets were obtained from the GeneCards database and TTD. Subsequently, the networks were built between the main drug components, drug targets, and gastric cancer targets. Then, the enrichment analyses of GO and KEGG were applied to predict the potential roles of gastric cancer pathogenesis via the R package clusterProfiler. Finally, molecular docking was used to determine the affinity between the targets and components. Results. Twenty-seven main active components were predicted from the Zhishi-Baizhu herb pair, and a total of 120 intersection genes were screened from 303 potential medicine genes and 1,839 disease genes. The enrichment included the PI3K-Akt and IL-17 signaling pathways, and the network analysis showed that the Zhishi-Baizhu herb pair acted on seven key targets, namely, AKT1, MMP9, IL-6, CCND1, BCL2, MTOR, and MDM2 (where they played a role in treating gastric cancer). Molecular docking showed that luteolin and naringenin could stably bind to the targets. Conclusion. The possible mechanisms of the components of the Zhishi-Baizhu herb pair in treating gastric cancer might be related to luteolin and naringenin, which intervened with the targets AKT1, MMP9, IL-6, CCND1, BCL2, MTOR, and MDM2, and are linked with the PI3K-Akt and IL-17 signaling pathways. This knowledge will lay a solid foundation for further experimental and clinical studies.

scholarly journals Network pharmacology and molecular docking study on the mechanism of colorectal cancer treatment using Xiao-Chai-Hu-Tang

PLoS ONE ◽  
2021 ◽  
Vol 16 (6) ◽  
pp. e0252508
Author(s):  
Jingyun Jin ◽  
Bin Chen ◽  
Xiangyang Zhan ◽  
Zhiyi Zhou ◽  
Hui Liu ◽  
...  
Keyword(s):  
Colorectal Cancer ◽  
Molecular Docking ◽  
Chinese Medicine ◽  
Traditional Chinese Medicine ◽  
Signaling Pathways ◽  
Target Genes ◽  
Network Pharmacology ◽  
Signal Pathways ◽  
Active Ingredients ◽  
Molecular Docking Study

Background and objective We aimed to predict the targets and signal pathways of Xiao-Chai-Hu-Tang (XCHT) in the treatment of colorectal cancer (CRC) based on network pharmacology, just as well as to further analyze its anti-CRC material basis and mechanism of action. Methods We adopted Traditional Chinese Medicine Systems Pharmacology Database (TCMSP) and Traditional Chinese Medicine Integrated Database (TCMID) databases to screen the active ingredients and potential targets of XCHT. CRC-related targets were retrieved by analyzing published microarray data (accession number GSE110224) from the Gene Expression Omnibus (GEO) database. The common targets were used to construct the “herb-active ingredient-target” network using the Cytoscape 3.8.0 software. Next, we constructed and analyzed protein-to-protein interaction (PPI) using BisoGenet and CytoNCA plug-in in Cytoscape. We then performed Gene Ontology (GO) functional and the Kyoto Encyclopaedia of Genes and Genomes (KEGG) pathway enrichment analyses of target genes using the R package of clusterProfiler. Furthermore, we used the AutoDock Tools software to conduct molecular docking studies on the active ingredients and key targets to verify the network pharmacological analysis results. Results We identified a total of 71 active XCHT ingredients and 20 potential anti-CRC targets. The network analysis revealed quercetin, stigmasterol, kaempferol, baicalein, and acacetin as potential key compounds, and PTGS2, NR3C2, CA2, and MMP1 as potential key targets. The active ingredients of XCHT interacted with most CRC disease targets. We showed that XCHT’s therapeutic effect was attributed to its synergistic action (multi-compound, multi-target, and multi-pathway). Our GO enrichment analysis showed 46 GO entries, including 20 biological processes, 6 cellular components, and 20 molecular functions. We identified 11 KEGG signaling pathways, including the IL-17, TNF, Toll-like receptor, and NF-kappa B signaling pathways. Our results showed that XCHT could play a role in CRC treatment by regulating different signaling pathways. The molecular docking experiment confirmed the correlation between five core compounds (quercetin, stigmasterol, kaempferol, baicalein, and acacetin) just as well as PTGS2, NR3C2, CA2, and MMP1. Conclusion In this study, we described the potential active ingredients, possible targets, and key biological pathways responsible for the efficacy of XCHT in CRC treatment, providing a theoretical basis for further research.

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