Synthesis, Characterization, Spectroscopic, DFT, Antimicrobial and Molecular Docking Analysis of Butane-2,3-Dione dioxime and Its Zinc (II) Complex

Abstract

This study clarifies the structure of butane-2,3-dione dioxime and its Zn(II) complex through synthesis, characterization, and biological evaluation. The study also aims to clarify its spectroscopic and computational properties. FT-IR analysis confirms that oxime nitrogen binds to Zn(II), and UV-Vis spectroscopy shows that ligand-to-metal charge transfer (LMCT) and electronic transition shifts happen when the two are combined. Powder X-ray diffraction (PXRD) analysis shows that the Zn(II) complex changes from an orthorhombic (Pnmm) to a monoclinic (P21/n) system, with the P21/n system having more crystals. The NMR spectrum shows big downfield shifts in oxime protons and carbons, which supports the idea that the metal and ligand interact. SEM analysis highlights morphological transformations, confirming successful coordination. Mass spectrometry validates molecular composition and fragmentation patterns. According to Density Functional Theory (DFT) calculations, the HOMO-LUMO gaps get smaller when the molecules combine, which means that the electrons move around and react more. Molecular docking studies show that the ligand binds more strongly to anticancer (PDB: 1T46) and antioxidant (PDB: 1HD2) proteins than to its metal complex. Antimicrobial assays show that the ligand exhibits superior antibacterial and antifungal activities.