In this work, three new molecules 4-hydroxy salicyaldehyde ethane sulfonylhydrazone (4-OH-salesh), 4-hydroxy salicylaldehyde propane sulfonylhydrazone (4-OH-salpsh) and 4-hydroxy salicylaldehyde butane sulfonylhydrazone (4-OH-salbsh) are synthesized by combining C2H5/C3H7/C4H9 sulfonyl chlorides and hydrazine hydrate and 4-hydroxysalicylaldehyde. The synthesized compounds were characterized by using FT-IR spectroscopic technique. In addition, DFT analyzes of these compounds were performed.Also, three alkyl sulfonylhydrazon series and choline esterase enzymes tested to determine their...

Today, computer-aided drug design (CADD) together with various machine technologies constitutes a leading field for ADME prediction. It allows us to have information about the probability of a compound being a potentially good drug. In addition, it has recently become important to predict ADME parameters in drug discovery and development, screening numerous compounds for ADME or where access to physical samples is limited. In this study, 2-hydroxy-5-methylbenzaldehyde Sulfamethoxazole Schiff base (L), Bis (2-hydroxy-5-methylbenzaldehyde Sulfamethoxazole) Palladium (II) and Bis...

In this study, the chemical structure of 2,4-dihidroksibenzaldehit Sülfisoksazol (S2M-S3) was tried to be elucidated by 1H-NMR and 13C-NMR and FT-IR spectroscopic methods. As a result of the calculations, it was seen that the theoretical values were compatible with the experimental values. In addition, HOMO-LUMO molecular orbital energies, nonlinear optical properties (NLO), molecular electrostatic potential (MESP) of S2M-S3, Cu(S2M-S3)2 and Pd(S2M-S3)2 compounds were investigated. As a result of the calculations, the energy band gap between the HOMO and LUMO orbitals as 4.09 eV and first...

Tetradentate Schiffsbasen (Diimine); 1,4-bis[3-(Thiophen-2-carboxaldimin)propyl]piperazin (L1) und 1,4-bis[3-(Furan-2-carboxaldimin)propyl]piperazin (L2) wurden durch die Reaktion von Diaminen mit Thiophen/Furan-Aldehyden synthetisiert. Die Struktur der heteroaromatischen Diimine wurde durch Elementaranalyse und spektroskopische Methoden (1H-NMR, 13C-NMR, UV-vis, FT-IR und LC-MS) bestimmt. Die 1H- und 13C-Abschirmungstensoren für L1 (furbap) und L2(tkbap) wurden mit GIAO/DFT/B3LYP/6-311++G(d,p)-Methoden in CDCl3 berechnet. Die Zuordnungen der Schwingungsbänder, die...

Des bases de Schiff tétradentées (diimines) ; 1,4-bis[3-(thiophène-2-carboxaldimine)propyl]pipérazine (L1) et 1,4-bis[3-(furane-2-carboxaldimine)propyl]pipérazine (L2) ont été synthétisées par la réaction de diamines avec des aldéhydes de thiophène/furane. La structure des diimines hétéroaromatiques a été déterminée par analyse élémentaire et méthodes spectroscopiques (1H-NMR, 13C-NMR, UV-vis, FT-IR et LC-MS). Les tenseurs de blindage 1H et 13C pour L1 (furbap) et L2(tkbap) ont été calculés avec les méthodes GIAO/DFT/B3LYP/6-311++G(d,p) dans CDCl3. Les affectations...