Spectroscopic and Drug-free Properties of New Sulfonamide Compound. Spectroscopic, Electronic and Drug-free Properties of New Sulfonamide Compound

      Аннотация: Sulfonamides are a prominent pharmacological family that has seen considerable usage in human and animal medicine due to their overall stability, bioavailability, and ease of production. In this study, first of all, the structural parameters of the 4-((6,7-dihydroxy-2-oxo-2H-chromen-4-yl) methylamino) benzene sulfonamide compound were determined by optimization calculation. Then, we analyzed spectroscopic properties such as FT-IR, 1H-NMR and 13C-NMR by theoretically. Finally, HOMO-LUMO molecular orbital energies, the nonlinear optical properties (NLO) and molecular potential energy surface (MEP) of the compound were calculated and the ADME study was carried out to determine whether it showed drug properties. As a result, it was found that the experimental spectroscopic values and the calculation results were compatible with each other. With NLO and ADME studies, it was determined that the studied molecule showed nonlinear optical activity and drug properties. Calculations were performed with the DFT/B3LYP method and using the 6-311++ g (d, p) basis set.

Ключевые слова: Sulfonamide, GIAO, DFT, HOMO-LUMO, ADME