Exploring Ginsenosides for Drug Development: Molecular Docking and In Silico Analysis of p53-Mediated Tumor Suppression in Breast Cancer

Abstract

This study investigates the potential of ginsenosides, such as Rg3, Rh2, Compound K and many others, that could inhibit the growth of breast cancer by interfering with a key signaling pathway called PI3K. Using Bioinformatic tools for molecular docking and prediction such as CB-Dock2, BIOVIA, and others, those compounds were compared to the control drug, copanlisib, forming stable interactions with the ATP binding site of PI3K. The results showed that some ginseng compounds, especially Rs1 and Rh3, could potentially bind to PI3K as it has almost the same binding affinities to copanlisib, suggesting that Rs1 and Rh3 might be effective. However, high molecular weights and poor water solubility could make these compounds difficult for the body to absorb. This study highlights the promise of ginsenosides as a cost effective, natural alternative for breast cancer therapy and emphasizes the need for structural optimization to enhance their drug-like properties.