Bøger af Saliha Alyar

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.

New Schiff base (Z)-N-(5-methylisoxazol-3-yl)-4-((4-nitrobenzylidene)amino)benzenesulfonamide (L= 4-nitrobenzaldehyde Sulfisoxazole) derived from sulfamethoxazole (S1) and substituted salicylaldehyde was synthesized. The synthesized compound were characterized by FT-IR, 1H-13C NMR, LC-MS. 1H and 13C shielding tensors for L were calculated with GIAO/DFT/B3LYP/6-311++G(d,p) methods in CDCl3. The vibrational band assignments, frontier molecular orbital energies (FMOs), nonlinear optical (NLO) activity, reactivity descriptors and molecular electrostatic potential surfaces (MEPs), and Mulliken atomic charges were studied at B3LYP/6-311++G(d,p) level of theory. New Schiff base has been screened for their biological activities by the microdilution technique (MIC values in mM) and using DMSO as solvent on different species of bacterial and fungal strains. An in vitro study that is, among these were six bacterial isolates comprising four Gram-negative and two Gram-positive bacterial isolates and a fungal isolate and their antibacterial potency have been discussed.In this study, the antimicrobial and antibiofilm activities of the newly synthesized Schiff base compound were evaluated.

Tetradentate Schiff bases (diimines); 1,4-bis[3-(thiophene-2-carboxaldimine)propyl]piperazine (L1) and 1,4-bis[3-(furan-2-carboxaldimine)propyl]piperazine (L2) have been synthesized by the reaction of diamines with thiophene/furan aldehydes. The structure of heteroaromatic diimines have been determined by elemental analysis and spectroscopic methods (1H-NMR, 13C-NMR, UV-vis, FT-IR and LC-MS). 1H and 13C shielding tensors for L1 (furbap) and L2(tkbap) were calculated with GIAO/DFT/B3LYP/6-311++G(d,p) methods in CDCl3. The vibrational band assignments, frontier molecular orbital energies (FMOs), nonlinear optical (NLO) activity, reactivity descriptors, molecular electrostatic potential surfaces (MEPs) and Mulliken atomic charges were studied at B3LYP/6-311++G(d,p) level of theory. Diimine copper(II) complexes have been synthesized and structurally characterized by using UV-vis, FT-IR, and LC-MS spectra, magnetic susceptibility and molar conductivity measurements. Schiff bases and Cu(II) complexes have been screened for their biological activities by microdilution technique (MIC values in mM) using DMSO as solvent on different species of pathogenic bacteria.