Molecular Docking Studies of Important Vitamin as Inhibitors Against Cytokine Target

Abstract

Interleukins are a group of cytokines, small proteins that play an important role in immune and inflammation systems expressed by white blood cells (leukocytes). Interleukin (inter- as communication and -leukin as leukocyte) were associated with its specific code number. Vitamins are found to restore the ability of some cells to produce specific cytokines. This docking study aims to quantify the binding affinity or chemical bonding strength of vitamins at several interleukins using PyRx computational chemistry software. Macromolecules structures were fetched from The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB) database, while small ligands were downloaded from PubChem of the National Center for Biotechnology Information (NCBI). The research concludes that folic acid (Vit B9), ergocalciferol (Vit D2), cholecalciferol (Vit D3), menatetrenone (Vit K2), tocotrienol (Vit E family) were five vitamins (of as many 21) which have the strongest average bonding affinity computed to 11 types interleukins, with the score -7.43, -7.27, -6.83, -6.81, and -6.72, consecutively. The research is useful as a preliminary attempt to obtain the number of vitamins that are important in the immune system.

Keywords: Vitamin, Interleukins, cytokines, pyrex.