Computational Simulations Highlight the IL2R alpha Binding Potential of Polyphenol Stilbenes from Fenugreekopen access
- Kulkarni, Apoorva M.; Parate, Shraddha; Lee, Gihwan; Kim, Yongseong; Jung, Tae Sung; Lee, Keun Woo; Ha, Min Woo
- Issue Date
- phytochemicals; stilbenes; IL2R alpha; rhaponticin; fenugreek; drug discovery; molecular docking; molecular dynamics simulations; binding free energy; ADMET
- MOLECULES, v.27, no.4
- Journal Title
- Widely used in global households, fenugreek is well known for its culinary and medicinal uses. The various reported medicinal properties of fenugreek are by virtue of the different natural phytochemicals present in it. Regarded as a promising target, interleukin 2 receptor subunit alpha (IL2R alpha) has been shown to influence immune responses. In the present research, using in silico techniques, we have demonstrated the potential IL2R alpha binding properties of three polyphenol stilbenes (desoxyrhaponticin, rhaponticin, rhapontigenin) from fenugreek. As the first step, molecular docking was performed to assess the binding potential of the fenugreek phytochemicals with IL2R alpha. All three phytochemicals demonstrated interactions with active site residues. To confirm the reliability of our molecular docking results, 100 ns molecular dynamics simulations studies were undertaken. As discerned by the RMSD and RMSF analyses, IL2R alpha in complex with the desoxyrhaponticin, rhaponticin, and rhapontigenin indicated stability. The RMSD analysis of the phytochemicals alone also demonstrated no significant structural changes. Based on the stable molecular interactions and comparatively slightly better MM/PBSA binding free energy, rhaponticin seems promising. Additionally, ADMET analysis performed for the stilbenes indicated that all of them obey the ADMET rules. Our computational study thus supports further in vitro IL2R alpha binding studies on these stilbenes, especially rhaponticin.
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- 수의과대학 > Department of Veterinary Medicine > Journal Articles
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