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portada Dft and Adme Studies on new Sulfonamide Compound
Type
Physical Book
Publisher
Author
Language
English
Pages
56
Format
Paperback
ISBN13
9786208118273

Dft and Adme Studies on new Sulfonamide Compound

Hamit Alyar; Saliha Alyar; Mohammed Habeeb Tuaimah Almohammed (Author) · Lap Lambert Academic Publishing · Paperback

Dft and Adme Studies on new Sulfonamide Compound - Hamit Alyar; Saliha Alyar; Mohammed Habeeb Tuaimah Almohammed

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Synopsis "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.

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