Computational Studies of Molecular Interaction of Phytoconstituents of Sea Buckthorn (Elaeagnus rhamnoides) Targeting Cancer Stem Cells

Cancer is an incurable human disease which can relapse even after conventional therapies. According to the current findings targeting cancer stem cells is the most effective therapeutic approach to treat cancer. Effective therapeutics options need to be discovered to target cancer stem cell as they are resistant to chemotherapies and radiation. In JAK/STAT signaling pathway, STAT3 has a crucial role in cell proliferation and differentiation of tumor stem cells. Elaeagnus rhamnoides commonly known as Sea Buckthorn or seaberries is a species of the family Elaeagnaceae. Sea buckthorn or seaberries possess various bioactive compounds which show antitumor, anti-proliferation activity that can kindle the immune system. To explore the potential use of seaberries we have performed in Silico analysis to study its effect on important protein targets in cancer stem cells. In this study we have focused on the interaction of 131 phytoconstituents of Elaeagnus rhamnoides with STAT-3 using computational approaches with many compounds found to have stable interactions with STAT3 attributed to high binding affinity. For this study out of 131 compounds, 49 showed promising results against our protein STAT3. Ligand protein interaction study indicated that some amino acids, VAL393, ASN395, MET394, and LYS392, are important for the interactions. The results of these phytochemicals from Elaeagnus rhamnoides have shown to be promising candidates that can be studied and evaluated further using experimental analysis for better management and treatment of cancer via targeting cancer stem cells