Benslama Ouided, Lekmine Sabrina, Moussa Hamza, Tahraoui Hichem, Ola Mohammad Shamsul, Zhang Jie, Amrane Abdeltif
Laboratory of Natural Substances, Biomolecules and Biotechnological Applications, Department of Natural and Life Sciences, Larbi Ben M'Hidi University, Oum El Bouaghi 04000, Algeria.
Biotechnology, Water, Environment and Health Laboratory, Abbes Laghrour University, Khenchela 40000, Algeria.
Metabolites. 2025 Jan 15;15(1):53. doi: 10.3390/metabo15010053.
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.
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.
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.
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.
肝细胞癌（HCC）是一种常见且致命的肝癌形式，治疗选择有限。水飞蓟素是一种从水飞蓟中提取的类黄酮复合物，因其抗氧化、抗炎和抗癌特性，在肝病治疗中显示出前景。本研究旨在通过全面的计算机模拟方法探索水飞蓟素在HCC中的治疗潜力。
本研究采用网络药理学方法来确定水飞蓟素在HCC中的关键分子靶点。使用Genecards和Metascape数据库进行靶点识别和功能注释。对水飞蓟素的主要成分针对在HCC进展中起关键作用的VEGFA和SRC蛋白进行分子对接分析。随后进行分子动力学（MD）模拟，以评估对接复合物的稳定性和相互作用。
网络药理学分析确定了HCC中涉及的几个关键分子靶点和途径。分子对接结果显示水飞蓟素成分与VEGFA和SRC具有很强的结合亲和力，其中水飞蓟宾A和异水飞蓟宾B显示出最高的亲和力。MD模拟证实了这些相互作用的稳定性，表明对HCC进展具有潜在的抑制作用。
本研究对水飞蓟素在HCC中的治疗潜力进行了全面的计算机模拟评估。研究结果表明，水飞蓟素，特别是其成分水飞蓟宾A和异水飞蓟宾B，可能有效地靶向VEGFA和SRC蛋白，为HCC治疗提供了一条有前景的途径。需要进一步的实验验证来证实这些发现，并促进基于水飞蓟素的HCC治疗药物的开发。
