Green Synthesis, Characterization and DFT Calculations of Metronidazole/Nicotinamide Eutectic Mixture | ||
| Egyptian Journal of Chemistry | ||
| Articles in Press, Accepted Manuscript, Available Online from 25 June 2025 | ||
| Document Type: Original Article | ||
| DOI: 10.21608/ejchem.2025.370536.11499 | ||
| Authors | ||
| Omar ElFarouk HOUACHE1; FARIDA ALLAL* 2; Messouda BOUZIANI3 | ||
| 1Material Sciences department, Faculty of Sciences, Amar Telidji University | ||
| 2Department of Biology, Faculty of Sciences, Amar Telidji University | ||
| 3Material Science department, Faculty of sciences, Amar Telidji University | ||
| Abstract | ||
| The objective of this study is to use the eutectic mixture strategy to enhance the physicochemical characteristics of active pharmaceutical ingredients (APIs), particularly their dissolution rate and solubility, which would ultimately increase their bioavailability. The API being studied is metronidazole (MNZ), a prodrug used to treat anaerobic bacterial infections. Nicotinamide (NA) was selected as the coformer for the binary combination with MNZ. The liquid-assisted grinding method was used to create metronidazole-nicotinamide combinations across the entire composition range. Differential scanning calorimetry (DSC) was used to identify the eutectic mixture, and FT-IR spectroscopy and powder X-ray diffraction (PXRD) were used to characterize it solid-phase. The DSC thermogram revealed the occurrence of a thermal event characterized by a melting temperature lower than that of the parent compounds at a molar fraction of 0.35. PXRD and FT-IR analyses confirmed the formation of a eutectic mixture, as evidenced by the nonappearance of new PXRD peaks and IR bands. Theoretical simulations based on DFT utilizing the B3LYP method with the 6-31G++(d,p) basis set further corroborated the experimental results. The electronic energy, HOMO and LUMO orbital energies, and their difference were calculated. The results demonstrated that the eutectic mixture's physicochemical properties were superior to those of pure MNZ. The enhanced stability and viability of the eutectic system were validated by the dipole moment increase and variations in the gaseous phase Gibbs free energy of formation. | ||
| Keywords | ||
| Eutectic mixture, Thermal analysis, DFT calculations, PXRD analysis; Intermolecular Interactions; Stability | ||
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