Spectroscopic Characterization (FT-IR, NMR, and UV-Vis), DFT Calculation, Solvent Effect, and Biological Activity (In Vitro Antioxidant and Antidiabetic) Studies of the N-methoxy-N-methyl-1H-imidazole-1-carboxamide Molecule
Ceyhun Kucuk, Ebru Coteli
article (Uluslararası, Hakemli) | Yazar(lar): Ceyhun Kucuk, Ebru Coteli | Yıl: 2026 — Özet: In this study, the spectroscopic, electronic, and biological properties of the imidazole derivative N-methoxy-N-methyl-1H-imidazole-1-carboxamide (NMNMIC) were investigated using a combined experimental and theoretical approach.
In this study, the spectroscopic, electronic, and biological properties of the imidazole derivative N-methoxy-N-methyl-1H-imidazole-1-carboxamide (NMNMIC) were investigated using a combined experimental and theoretical approach. FT-IR, 1H- and 13C-NMR, and UV-Vis spectra were recorded experimentally and were reproduced theoretically using density functional theory (DFT). DFT calculations revealed that the NMNMIC ligand exhibits an electronically stable structure in both the gas phase and solvent environments. However, solvent-induced molecular polarization was found to enhance the ligand's ability to participate in intermolecular interactions. Charge distribution analyses, together with molecular electrostatic potential (MEP), electron localization function (ELF), and localized orbital locator (LOL) maps, identified the imidazole nitrogen and carboxamide oxygen atoms as the most chemically active regions of the molecule. These electronic features were consistent with the binding modes and interaction patterns obtained from molecular docking studies, indicating favorable ligand-protein interactions. In addition, the in vitro antidiabetic and antioxidant activity results supported the computational findings. Overall, the results demonstrate that NMNMIC is electronically stable yet functionally interaction-prone in solution, highlighting this imidazole-based carboxamide derivative as a promising candidate for further pharmaceutical research.