Synthesis, characterization, investigation of ADME propertiesof some sulfa drugs

ADME studies; it enables us to make a prediction about whether they can be drugs by providing the calculation of the pharmacological and toxicological properties that the compounds must have in order to be a drug candidate. The computational approach to drug design is beneficial in reducing the time and cost of subjecting compounds to various molecular analyzes. In this study, four types of furan-2-carboxaldehyde butanesulfonylhydrazone (L1), 5-methyl-2-furaldehyde butanesulfonyl hydrazone (L2), 2-acetylfuran butanesulfonyl hydrazone (L3) and 2-acetyl-5-methylfuran butansulfonyl hydrazone (L4) sulfonamide derivative Schiff base were synthesized and their structures were elucidated by elemental analysis, 1H NMR, 13CNMR, FT-IR and LCMS methods. The NMR chemical shifts of the ligands used in the structural illumination were also calculated by the DFT/B3LYP/6-31G** (d, p) /GIAO method and compared with the experimental data. The HOMO-LUMO energies and various electronic parameters of the compounds were calculated by the DFT/B3LYP/6-31G** (d, p) method and the reaction tendencies of the ligands and their interactions with biological agents were investigated. The nonlinear optical properties (NLO) of the ligands were calculated by the DFT/B3LYP/6-311G**(d, p) method. According to the calculated NLO properties, the compounds showed a greater effect of 6.01-12.57 times than the reference substance urea. In addition, ADME studies were carried out in which the drug properties of these compounds were calculated. According to the results, it was seen that Schiff base ligands have the potential to be drugs by providing insilico ADME properties.