Silymarin as a Therapeutic Agent for Hepatocellular Carcinoma: A Multi-Approach Computational Study
Background: Hepatocellular carcinoma (HCC) is a prevalent and lethal form of liver cancer with limited treatment options. Silymarin, a flavonoid complex derived from milk thistle, has shown promise in liver disease treatment due to its antioxidant, anti-inflammatory, and anticancer properties. This...
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2025-01-01
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| author | Ouided Benslama Sabrina Lekmine Hamza Moussa Hichem Tahraoui Mohammad Shamsul Ola Jie Zhang Abdeltif Amrane |
| author_facet | Ouided Benslama Sabrina Lekmine Hamza Moussa Hichem Tahraoui Mohammad Shamsul Ola Jie Zhang Abdeltif Amrane |
| author_sort | Ouided Benslama |
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| description | Background: Hepatocellular carcinoma (HCC) is a prevalent and lethal form of liver cancer with limited treatment options. Silymarin, a flavonoid complex derived from milk thistle, has shown promise in liver disease treatment due to its antioxidant, anti-inflammatory, and anticancer properties. This study aims to explore the therapeutic potential of silymarin in HCC through a comprehensive in silico approach. Methods: This study employed a network pharmacology approach to identify key molecular targets of silymarin in HCC. The Genecards and Metascape databases were used for target identification and functional annotation. Molecular docking analysis was conducted on the primary silymarin components against VEGFA and SRC proteins, which are critical in HCC progression. MD simulations followed to assess the stability and interactions of the docked complexes. Results: Network pharmacology analysis identified several key molecular targets and pathways implicated in HCC. The molecular docking results revealed strong binding affinities of silymarin components to VEGFA and SRC, with Silybin A and Isosilybin B showing the highest affinities. MD simulations confirmed the stability of these interactions, indicating potential inhibitory effects on HCC progression. Conclusions: This study provides a comprehensive in silico evaluation of silymarin’s therapeutic potential in HCC. The findings suggest that silymarin, particularly its components Silybin A and Isosilybin B, may effectively target VEGFA and SRC proteins, offering a promising avenue for HCC treatment. Further experimental validation is warranted to confirm these findings and facilitate the development of silymarin-based therapeutics for HCC. |
| format | Article |
| id | doaj-art-ebd40a92fdb142c4966732ecb2bda6c2 |
| institution | Kabale University |
| issn | 2218-1989 |
| language | English |
| publishDate | 2025-01-01 |
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| series | Metabolites |
| spelling | doaj-art-ebd40a92fdb142c4966732ecb2bda6c22025-01-24T13:41:18ZengMDPI AGMetabolites2218-19892025-01-011515310.3390/metabo15010053Silymarin as a Therapeutic Agent for Hepatocellular Carcinoma: A Multi-Approach Computational StudyOuided Benslama0Sabrina Lekmine1Hamza Moussa2Hichem Tahraoui3Mohammad Shamsul Ola4Jie Zhang5Abdeltif Amrane6Laboratory of Natural Substances, Biomolecules and Biotechnological Applications, Department of Natural and Life Sciences, Larbi Ben M’Hidi University, Oum El Bouaghi 04000, AlgeriaBiotechnology, Water, Environment and Health Laboratory, Abbes Laghrour University, Khenchela 40000, AlgeriaLaboratoire de Gestion et Valorisation des Ressources Naturelles et Assurance Qualité (LGVRNAQ), Faculté des Sciences de la Nature et de la Vie et des Sciences de la Terre, Université de Bouira, Bouira 10000, AlgeriaLaboratoire de Génie des Procédés Chimiques, Département de Génie des Procédés, Faculté de Technologie, Université Ferhat Abbas, Sétif-1, Sétif 19000, AlgeriaDepartment of Biochemistry, College of Science, King Saud University, Riyadh 11451, Saudi ArabiaSchool of Engineering, Merz Court, Newcastle University, Newcastle upon Tyne NE1 7RU, UKEcole Nationale Supérieure de Chimie de Rennes, University of Rennes, CNRS, ISCR—UMR6226, 35000 Rennes, FranceBackground: Hepatocellular carcinoma (HCC) is a prevalent and lethal form of liver cancer with limited treatment options. Silymarin, a flavonoid complex derived from milk thistle, has shown promise in liver disease treatment due to its antioxidant, anti-inflammatory, and anticancer properties. This study aims to explore the therapeutic potential of silymarin in HCC through a comprehensive in silico approach. Methods: This study employed a network pharmacology approach to identify key molecular targets of silymarin in HCC. The Genecards and Metascape databases were used for target identification and functional annotation. Molecular docking analysis was conducted on the primary silymarin components against VEGFA and SRC proteins, which are critical in HCC progression. MD simulations followed to assess the stability and interactions of the docked complexes. Results: Network pharmacology analysis identified several key molecular targets and pathways implicated in HCC. The molecular docking results revealed strong binding affinities of silymarin components to VEGFA and SRC, with Silybin A and Isosilybin B showing the highest affinities. MD simulations confirmed the stability of these interactions, indicating potential inhibitory effects on HCC progression. Conclusions: This study provides a comprehensive in silico evaluation of silymarin’s therapeutic potential in HCC. The findings suggest that silymarin, particularly its components Silybin A and Isosilybin B, may effectively target VEGFA and SRC proteins, offering a promising avenue for HCC treatment. Further experimental validation is warranted to confirm these findings and facilitate the development of silymarin-based therapeutics for HCC.https://www.mdpi.com/2218-1989/15/1/53silymarinhepatocellular carcinomanetwork pharmacologymolecular dockingmolecular dynamics simulations |
| spellingShingle | Ouided Benslama Sabrina Lekmine Hamza Moussa Hichem Tahraoui Mohammad Shamsul Ola Jie Zhang Abdeltif Amrane Silymarin as a Therapeutic Agent for Hepatocellular Carcinoma: A Multi-Approach Computational Study Metabolites silymarin hepatocellular carcinoma network pharmacology molecular docking molecular dynamics simulations |
| title | Silymarin as a Therapeutic Agent for Hepatocellular Carcinoma: A Multi-Approach Computational Study |
| title_full | Silymarin as a Therapeutic Agent for Hepatocellular Carcinoma: A Multi-Approach Computational Study |
| title_fullStr | Silymarin as a Therapeutic Agent for Hepatocellular Carcinoma: A Multi-Approach Computational Study |
| title_full_unstemmed | Silymarin as a Therapeutic Agent for Hepatocellular Carcinoma: A Multi-Approach Computational Study |
| title_short | Silymarin as a Therapeutic Agent for Hepatocellular Carcinoma: A Multi-Approach Computational Study |
| title_sort | silymarin as a therapeutic agent for hepatocellular carcinoma a multi approach computational study |
| topic | silymarin hepatocellular carcinoma network pharmacology molecular docking molecular dynamics simulations |
| url | https://www.mdpi.com/2218-1989/15/1/53 |
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