A theoretical study on a new drug combines between vanadyl sulfate and vitamin E in a single component: A novel antioxidant medication in female reproductive health

This study explores the theoretical properties of a novel complex formed by combining vitamin E (VitE) and vanadyl(II) sulfate. The complex, [VO(VitE)2(H2O)2]2H2O (Vcom), was synthesized in solid form through a reaction between VitE and VOSO4.xH2O in a specific solvent mixture and pH. VitE binds to the vanadyl ion as a single ligand via its deprotonated phenolic oxygen. To characterize the complex, various analytical techniques were employed, including elemental analysis, spectral analysis, conductivity measurements, thermal analysis, X-ray diffraction, and microscopy. Electronic and magnetic properties were also investigated. Theoretical calculations - molecular docking simulations were used to assess the binding affinity of Vcom with two receptors known to interact with vitamin E: α-tocopherol transfer protein (α-TTP) and p105 subunit of nuclear factor NF-kappa-B p105 subunit (NF-κB). The findings revealed a square pyramidal geometry for the Vcom complex. Additionally, Density Functional Theory (DFT) were performed on both VitE and Vcom, focusing on their optimized structures, electrostatic properties, and HOMO-LUMO energy gaps. In summary, this research delves into the theoretical aspects of a newly formed VitE-vanadyl complex, providing insights into its structure, properties, and potential interactions with relevant receptors. KEY WORDS: New drug, Vanadyl sulfate, Vitamin E, Antioxidant, Female, Reproductive health, DFT Bull. Chem. Soc. Ethiop. 2024, 38(4), 989-1001. DOI: https://dx.doi.org/10.4314/bcse.v38i4.14