Drug-Likeness Screening, Enrichment Analysis, Molecular Docking, and Dynamics Simulation of Bioactive Compounds from Red Ginger (Zingiber officinale var. rubrum) as Anti-Angiogenic Agents Targeting VEGFA for Potential Pancreatic Cancer Treatment

Abstract

Pancreatic cancer is one of the deadliest malignancies and a leading cause of cancer-related mortality worldwide. It is often diagnosed at advanced stages, characterized by angiogenesis, metastasis, and resistance to conventional therapies, making it particularly difficult to treat. Therefore, the discovery of safer and more effective therapeutic options is urgently needed. Zingiber officinale var. rubrum known as red ginger is a traditional medicinal plant recognized for its therapeutic properties, particularly its anticancer potential. This present work utilized an extensive in silico methodology to assess the antiangiogenic potential of red ginger bioactive compounds by targeting VEGFA, a key regulator of angiogenesis. Drug-likeness screening, toxicity prediction, permeability analysis, and biological activity profiling were used to identify lead compounds. Enrichment analysis revealed involvement in cancer-associated pathways such as PI3K-Akt, MAPK, Ras, and Rap1. Molecular docking and dynamics simulations showed that apigenin, (+)-catechin, and (-)-epicatechin bind effectively to VEGFA, with performance comparable to or better than the reference drug Sunitinib. Apigenin demonstrated the highest complex stability, followed by (+)-catechin and (-)-epicatechin. These findings highlight the therapeutic promise of red ginger compounds for pancreatic cancer treatment through VEGFA inhibition. Additional lab-based experiments are needed to validate their molecular mechanisms and clinical potential.

Keywords

• Angiogenesis
• In silico
• Natural product
• Red ginger
• VEGFA

Ethical Statement

Not Applicable

References

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