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      A network pharmacology approach to discover active compounds and action mechanisms of San-Cao Granule for treatment of liver fibrosis

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          Abstract

          Ethnopharmacological relevance

          San-Cao Granule (SCG) has been used in patients with liver fibrosis for many years and has shown good effect. However, its mechanism of therapeutic action is not clear because of its complex chemical system. The purpose of our study is to establish a comprehensive and systemic method that can predict the mechanism of action of SCG in antihepatic fibrosis.

          Materials and methods

          In this study, a “compound–target–disease” network was constructed by combining the SCG-specific and liver fibrosis–specific target proteins with protein–protein interactions, and network pharmacology was used to screen out the underlying targets and mechanisms of SCG for treatment of liver fibrosis. Then, some key molecules of the enriched pathway were chosen to verify the effects of SCG on liver fibrosis induced by thioacetamide (TAA).

          Results

          This systematic approach had successfully revealed that 16 targets related to 11 SCG compounds were closely associated with liver fibrosis therapy. The pathway-enrichment analysis of them showed that the TGF-β1/Smad signaling pathway is relatively important. Animal experiments also proved that SCG could significantly ameliorate liver fibrosis by inhibiting the TGF-β1/Smad pathway.

          Conclusion

          SCG could alleviate liver fibrosis through the molecular mechanisms predicted by network pharmacology. Furthermore, network pharmacology could provide deep insight into the pharmacological mechanisms of Chinese herbal formulas.

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          Most cited references 21

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          TCM Database@Taiwan: The World's Largest Traditional Chinese Medicine Database for Drug Screening In Silico

          Rapid advancing computational technologies have greatly speeded up the development of computer-aided drug design (CADD). Recently, pharmaceutical companies have increasingly shifted their attentions toward traditional Chinese medicine (TCM) for novel lead compounds. Despite the growing number of studies on TCM, there is no free 3D small molecular structure database of TCM available for virtual screening or molecular simulation. To address this shortcoming, we have constructed TCM Database@Taiwan (http://tcm.cmu.edu.tw/) based on information collected from Chinese medical texts and scientific publications. TCM Database@Taiwan is currently the world's largest non-commercial TCM database. This web-based database contains more than 20,000 pure compounds isolated from 453 TCM ingredients. Both cdx (2D) and Tripos mol2 (3D) formats of each pure compound in the database are available for download and virtual screening. The TCM database includes both simple and advanced web-based query options that can specify search clauses, such as molecular properties, substructures, TCM ingredients, and TCM classification, based on intended drug actions. The TCM database can be easily accessed by all researchers conducting CADD. Over the last eight years, numerous volunteers have devoted their time to analyze TCM ingredients from Chinese medical texts as well as to construct structure files for each isolated compound. We believe that TCM Database@Taiwan will be a milestone on the path towards modernizing traditional Chinese medicine.
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            TTD: Therapeutic Target Database.

             X. Chen (2002)
            A number of proteins and nucleic acids have been explored as therapeutic targets. These targets are subjects of interest in different areas of biomedical and pharmaceutical research and in the development and evaluation of bioinformatics, molecular modeling, computer-aided drug design and analytical tools. A publicly accessible database that provides comprehensive information about these targets is therefore helpful to the relevant communities. The Therapeutic Target Database (TTD) is designed to provide information about the known therapeutic protein and nucleic acid targets described in the literature, the targeted disease conditions, the pathway information and the corresponding drugs/ligands directed at each of these targets. Cross-links to other databases are also introduced to facilitate the access of information about the sequence, 3D structure, function, nomenclature, drug/ligand binding properties, drug usage and effects, and related literature for each target. This database can be accessed at http://xin.cz3.nus.edu.sg/group/ttd/ttd.asp and it currently contains entries for 433 targets covering 125 disease conditions along with 809 drugs/ligands directed at each of these targets. Each entry can be retrieved through multiple methods including target name, disease name, drug/ligand name, drug/ligand function and drug therapeutic classification.
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              Understanding ZHENG in traditional Chinese medicine in the context of neuro-endocrine-immune network.

              Traditional Chinese medicine uses ZHENG as the key pathological principle to understand the human homeostasis and guide the applications of Chinese herbs. Here, a systems biology approach with the combination of computational analysis and animal experiment is used to investigate this complex issue, ZHENG, in the context of the neuro-endocrine-immune (NEI) system. By using the methods of literature mining, network analysis and topological comparison, it is found that hormones are predominant in the Cold ZHENG network, immune factors are predominant in the Hot ZHENG network, and these two networks are connected by neuro-transmitters. In addition, genes related to Hot ZHENG-related diseases are mainly present in the cytokine-cytokine receptor interaction pathway, whereas genes related to both the Cold-related and Hot-related diseases are linked to the neuroactive ligand-receptor interaction pathway. These computational findings were subsequently verified by experiments on a rat model of collagen-induced arthritis, which indicate that the Cold ZHENG-oriented herbs tend to affect the hub nodes in the Cold ZHENG network, and the Hot ZHENG-oriented herbs tend to affect the hub nodes in the Hot ZHENG network. These investigations demonstrate that the thousand-year-old concept of ZHENG may have a molecular basis with NEI as background.
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                Author and article information

                Journal
                Drug Des Devel Ther
                Drug Des Devel Ther
                Drug Design, Development and Therapy
                Drug Design, Development and Therapy
                Dove Medical Press
                1177-8881
                2016
                19 February 2016
                : 10
                : 733-743
                Affiliations
                [1 ]Department of Pharmacy, 302 Hospital of People’s Liberation Army, Beijing, People’s Republic of China
                [2 ]Pharmacy College, Chengdu University of Traditional Chinese Medicine, Chengdu, People’s Republic of China
                [3 ]China Military Institute of Chinese Medicine, 302 Hospital of People’s Liberation Army, Beijing, People’s Republic of China
                [4 ]Liver Failure Therapy and Research Center, 302 Hospital of People’s Liberation Army, Beijing, People’s Republic of China
                [5 ]Department of Integrative Medical Center, 302 Hospital of People’s Liberation Army, Beijing, People’s Republic of China
                [6 ]Chong Qing Academy of Chinese Traditional Materia Medica, Key Laboratory of Chongqing TCM Resources, Chongqing, People’s Republic of China
                [7 ]Clinical Trial Center, 302 Hospital of People’s Liberation Army, Beijing, People’s Republic of China
                Author notes
                Correspondence: Yanling Zhao, Department of Pharmacy, 302 Hospital of People’s Liberation Army, 100 Western 4th Ring Road, Beijing 100039, People’s Republic of China, Email zhaoyl2855@ 123456126.com
                Pan Zhao, Clinical Trial Center, 302 Hospital of People’s Liberation Army, 100 Western 4th Ring Road, Beijing 100039, People’s Republic of China, Email doczhaopan@ 123456126.com
                Article
                dddt-10-733
                10.2147/DDDT.S96964
                4767056
                26929602
                © 2016 Wei et al. This work is published and licensed by Dove Medical Press Limited

                The full terms of this license are available at https://www.dovepress.com/terms.php and incorporate the Creative Commons Attribution – Non Commercial (unported, v3.0) License ( http://creativecommons.org/licenses/by-nc/3.0/). By accessing the work you hereby accept the Terms. Non-commercial uses of the work are permitted without any further permission from Dove Medical Press Limited, provided the work is properly attributed.

                Categories
                Original Research

                Pharmacology & Pharmaceutical medicine

                network pharmacology, liver fibrosis, taa, san-cao granule

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