Study on Anti-osteoporosis Substance and Mechanism of Action of Spatholobi Caulis Based on Network Pharmacology and Molecular Docking
Objective: To investigate the anti-osteoporotic substances and mechanism of action of the Chinese herbal medicine Spatholobi Caulis. Methods: The active ingredients were acquired with TCMSP, and the targets were obtained with PharmMapper. The common targets were used for the construction of an “ingr...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | zho |
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The editorial department of Science and Technology of Food Industry
2022-02-01
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| Series: | Shipin gongye ke-ji |
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| Online Access: | http://www.spgykj.com/cn/article/doi/10.13386/j.issn1002-0306.2021010119 |
| _version_ | 1811224378958938112 |
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| author | Jingwei LV Chunnan LI Guang LI Nanxi ZHANG Kaiyue ZHANG Xuefeng BIAN Hui ZHANG Jiaming SUN |
| author_facet | Jingwei LV Chunnan LI Guang LI Nanxi ZHANG Kaiyue ZHANG Xuefeng BIAN Hui ZHANG Jiaming SUN |
| author_sort | Jingwei LV |
| collection | DOAJ |
| description | Objective: To investigate the anti-osteoporotic substances and mechanism of action of the Chinese herbal medicine Spatholobi Caulis. Methods: The active ingredients were acquired with TCMSP, and the targets were obtained with PharmMapper. The common targets were used for the construction of an “ingredient-target” network by Cytoscape 3.7.2, ClueGo and KEGG enrichment analysis were carried out to determine the key pathway of the anti-osteoporosis effect of Spatholobi Caulis. The betweenness, closeness and subnetwork centrality of the nodes were calculated by the CytoNCA. The first 10% nodes of the three indicators were overlaid to screen the key targets for molecular docking analysis. Results: Fourteen active ingredients of Spatholobi Caulis were screened out, involving 221 osteoporotic targets. Its biological target network (456 nodes, 5723 edges) and KEGG pathway network (124 nodes, 365 edges) were obtained by using ClueGo. Two key proteins, SRC and CTSK, were comprehensively screened out by combining the three indicators of the CytoNCA. The results of molecular docking showed that the average binding energy of components JXT-13 and JXT-06 of Spatholobi Caulis to SRC and CTSK were −6.32 and −5.47 kcal/mol, respectively. This result was similar to the original ligand with stable conformation and strong binding energy in protein. Conclusion: The two active components of Spatholobi Caulis play an anti-osteoporosis role by inhibiting SRC and CTSK proteins. Therefore, elucidating the mechanism of action of Chinese herbal medicine by identifying components or targets is an effective and comprehensive strategy. |
| first_indexed | 2024-04-12T08:48:30Z |
| format | Article |
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| institution | Directory Open Access Journal |
| issn | 1002-0306 |
| language | zho |
| last_indexed | 2024-04-12T08:48:30Z |
| publishDate | 2022-02-01 |
| publisher | The editorial department of Science and Technology of Food Industry |
| record_format | Article |
| series | Shipin gongye ke-ji |
| spelling | doaj.art-8428378b00434b4f92e1d801a04648bd2022-12-22T03:39:38ZzhoThe editorial department of Science and Technology of Food IndustryShipin gongye ke-ji1002-03062022-02-0143435035710.13386/j.issn1002-0306.20210101192021010119-4Study on Anti-osteoporosis Substance and Mechanism of Action of Spatholobi Caulis Based on Network Pharmacology and Molecular DockingJingwei LV0Chunnan LI1Guang LI2Nanxi ZHANG3Kaiyue ZHANG4Xuefeng BIAN5Hui ZHANG6Jiaming SUN7Jilin Ginseng Academy, Changchun University of Chinese Medicine, Changchun 130117, ChinaJilin Ginseng Academy, Changchun University of Chinese Medicine, Changchun 130117, ChinaSchool of Medical Information, Changchun University of Chinese Medicine, Changchun 130117, ChinaJilin Ginseng Academy, Changchun University of Chinese Medicine, Changchun 130117, ChinaJilin Ginseng Academy, Changchun University of Chinese Medicine, Changchun 130117, ChinaJilin Ginseng Academy, Changchun University of Chinese Medicine, Changchun 130117, ChinaJilin Ginseng Academy, Changchun University of Chinese Medicine, Changchun 130117, ChinaJilin Ginseng Academy, Changchun University of Chinese Medicine, Changchun 130117, ChinaObjective: To investigate the anti-osteoporotic substances and mechanism of action of the Chinese herbal medicine Spatholobi Caulis. Methods: The active ingredients were acquired with TCMSP, and the targets were obtained with PharmMapper. The common targets were used for the construction of an “ingredient-target” network by Cytoscape 3.7.2, ClueGo and KEGG enrichment analysis were carried out to determine the key pathway of the anti-osteoporosis effect of Spatholobi Caulis. The betweenness, closeness and subnetwork centrality of the nodes were calculated by the CytoNCA. The first 10% nodes of the three indicators were overlaid to screen the key targets for molecular docking analysis. Results: Fourteen active ingredients of Spatholobi Caulis were screened out, involving 221 osteoporotic targets. Its biological target network (456 nodes, 5723 edges) and KEGG pathway network (124 nodes, 365 edges) were obtained by using ClueGo. Two key proteins, SRC and CTSK, were comprehensively screened out by combining the three indicators of the CytoNCA. The results of molecular docking showed that the average binding energy of components JXT-13 and JXT-06 of Spatholobi Caulis to SRC and CTSK were −6.32 and −5.47 kcal/mol, respectively. This result was similar to the original ligand with stable conformation and strong binding energy in protein. Conclusion: The two active components of Spatholobi Caulis play an anti-osteoporosis role by inhibiting SRC and CTSK proteins. Therefore, elucidating the mechanism of action of Chinese herbal medicine by identifying components or targets is an effective and comprehensive strategy.http://www.spgykj.com/cn/article/doi/10.13386/j.issn1002-0306.2021010119spatholobi caulisosteoporosisnetwork pharmacologymolecular dockingmaterial basis |
| spellingShingle | Jingwei LV Chunnan LI Guang LI Nanxi ZHANG Kaiyue ZHANG Xuefeng BIAN Hui ZHANG Jiaming SUN Study on Anti-osteoporosis Substance and Mechanism of Action of Spatholobi Caulis Based on Network Pharmacology and Molecular Docking Shipin gongye ke-ji spatholobi caulis osteoporosis network pharmacology molecular docking material basis |
| title | Study on Anti-osteoporosis Substance and Mechanism of Action of Spatholobi Caulis Based on Network Pharmacology and Molecular Docking |
| title_full | Study on Anti-osteoporosis Substance and Mechanism of Action of Spatholobi Caulis Based on Network Pharmacology and Molecular Docking |
| title_fullStr | Study on Anti-osteoporosis Substance and Mechanism of Action of Spatholobi Caulis Based on Network Pharmacology and Molecular Docking |
| title_full_unstemmed | Study on Anti-osteoporosis Substance and Mechanism of Action of Spatholobi Caulis Based on Network Pharmacology and Molecular Docking |
| title_short | Study on Anti-osteoporosis Substance and Mechanism of Action of Spatholobi Caulis Based on Network Pharmacology and Molecular Docking |
| title_sort | study on anti osteoporosis substance and mechanism of action of spatholobi caulis based on network pharmacology and molecular docking |
| topic | spatholobi caulis osteoporosis network pharmacology molecular docking material basis |
| url | http://www.spgykj.com/cn/article/doi/10.13386/j.issn1002-0306.2021010119 |
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