In Silico Study on the Inhibition of Sitogluside from Clove Plant (Syzygium aromaticum) on Interleukin 2 in B and T Cell Proliferation

Abstract

This research discusses an in-silico study of sitogluside found in the clove plant (Syzygium aromaticum) as a potential inhibitor of B and T cell proliferation through interaction with Interleukin-2. This study utilizes methods such as Swiss Target Prediction, Pymol, Pyrex, Protein Plus, and Lipinski's Rule to predict the biological activity and pharmacokinetic characteristics of sitogluside. From the docking simulation results, sitogluside exhibited strong interactions with interleukin-2 with RMSD values of 0, 1.637, and 2.299, and Binding Affinities of -5.7, -5.5, and -5.5, indicating its potential effectiveness as an inhibitor. In addition, sitogluside fulfills Lipinski's rule with a molecular mass of 520, 4 hydrogen bond donors and acceptors, a log P value of 2.3, and a molar reactivity of 133, indicating a high potential for good bioavailability in biological systems. These results suggest that sitogluside from the clove plant holds potential as a new therapy in inhibiting B and T cell proliferation, however further research is needed to validate these findings and explore its potential in clinical treatments. Key words: Molecular Docking, Sitogluside, Cell Proliferation, Interleukin-2, Syzygium