DFT and Adme Studies on New Sulfonamide Compound

Sulfonamides or "sulfa drugs" are a group of drugs used to treat bacterial infections. They may be prescribed to treat urinary tract infections, bronchitis, eye infections, bacterial meningitis, pneumonia, ear infections, severe burns, traveler's diarrhea, and other conditions. In this study, stable structure of 4- ((6,7-dihydroxy-2-oxo-2H-chromen-4-yl) methylamino) -N-(3,4-dimethyloxoazol-5-yl) benzenesulfonamide compound was obtained by performing geometry optimization calculation and bond lengths, bond angles and torsion angles were determined. These structural parameters were compared with similar molecules found in the literature. Then, its spectroscopic properties such as FT-IR, 1H-NMR and 13C-NMR were calculated theoretically. The vibrational frequencies of the compound were assigned. The calculated theoretical results were compared with the experimental data. Finally, the electronic energies, dipole moments, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energies, polarizability and hyperpolarizability values of the studied compound were calculated and it was determined whether it exhibits drug properties in ADME work was carried out.

Author: Hamit Alyar

Publisher: LAP Lambert Academic Publishing

Publication Date: Oct 16, 2024

Number of Pages: 56 pages

Binding: Paperback or Softback

ISBN-10: 6208118271

ISBN-13: 9786208118273