Silymarin as a Therapeutic Agent for Hepatocellular Carcinoma: A Multi-Approach Computational Study

Area of Science:

• Pharmacology
• Computational Biology
• Oncology

Background:

• Hepatocellular carcinoma (HCC) is a deadly liver cancer with few treatment options.
• Silymarin, a milk thistle flavonoid, exhibits antioxidant, anti-inflammatory, and anticancer effects.
• This study investigates silymarin's therapeutic potential in HCC using computational methods.

Purpose of the Study:

• To explore the therapeutic potential of silymarin in hepatocellular carcinoma (HCC).
• To identify key molecular targets of silymarin in HCC using network pharmacology.
• To evaluate the binding interactions of silymarin components with HCC-related proteins.

Main Methods:

• Network pharmacology approach for target identification.
• Utilized Genecards and Metascape databases for analysis.
• Performed molecular docking and molecular dynamics (MD) simulations.

Main Results:

• Identified key molecular targets and pathways in HCC.
• Silymarin components showed strong binding affinities to VEGFA and SRC.
• Silybin A and Isosilybin B demonstrated the highest binding affinities.
• MD simulations confirmed stable interactions, suggesting inhibitory effects.

Conclusions:

• Silymarin shows promise as an HCC therapeutic agent.
• Silybin A and Isosilybin B may target VEGFA and SRC proteins in HCC.
• Further experimental validation is needed for silymarin-based HCC treatments.