The phisico-chemical properties of bio-and drug molecules greatly influence their interactions in the body and strongly effect the mechanism of drug action. Among these properties, macroscopic and site-specific protonation constants are of crucial importance. Latter one is the tool to calculate the relative concentration of the various microspecies in the compartments of the body at different p...

Following previous studies with a DOTA-like bifunctional chelator (H(3)L1) containing an ethylenic linker between the macrocycle backbone and a quinazoline pharmacophore, we synthesized and fully characterized a congener macrocyclic ligand (H(3)L2) having a longer, five-carbon spacer for the linkage of the quinazoline moiety. Both H(3)L1 and H(3)L2 were used to prepare indium(III) complexes aim...

This research involved synthesizing two compounds as derivatives of 2-naphthol by the classical method. The azo coupling compound was prepared via diazonium salt 4-amino acetophenone followed 2-naphthole. azo-Schiff molecule synthesized through condensation an with 5-amino salicylic acid in acidic medium. Using spectrum approaches, new are characterized (13C-NMR, 1H-NMR, FT-IR). acid-base chara...

Captopril is one of the most significant angiotensin-converting enzyme inhibitors. In spite of numerous experimental and computational studies on its properties, not enough geometrical and thermodynamic data is available on this compound. So, this study aimed to investigate the structural properties and assignment of possible conformers of captopril in the gas-phase. To this end, 1152 unique tr...

In this study, a potentiometric titration was performed to investigate the surface acid–base properties of Pseudomonas pseudoalcaligenes isolated from activated sludge. Batch sorption as a function of pH was performed to explain the sorption behaviour of Cu(II) and Pb(II) ions onto the bacterial surface. The surface complexation approach in the frame of constant capacitance model was applied to...

(19)F labelled tripodal ligands that possess a N(3)O donor set (one phenol, one tertiary amine and either two pyridines or one pyridine and one quinoline) have been synthesized. The fluorine is incorporated either at the phenol O-donor (HL(F) and HL(CF3)) or at the quinoline N-donor (HLq(OMe) and HLq(NO2)). The copper(ii)-phenol complexes (2H)(2+), (1H)(2+), (3H)(2+) and (4H)(2+) as well as the...

The ligand triethylenetetramine-N,N,N',N'',N''',N'''-hexaacetamide (ttham) was synthesized with the aim of forming lanthanide complexes suitable as contrast agents for magnetic resonance imaging applications utilizing the chemical exchange-dependent saturation transfer (CEST) effect. It was designed to exclude water molecules from the first coordination sphere and provide a high number of CEST ...

Simulation of chemical element adsorption, release, and transport is possible without the need to perform time consuming, detailed adsorption studies on multiple samples by incorporating prediction equations into chemical speciation–transport models before simulating. Adsorption models also assume that the chemical species in a mixture is at chemical equilibrium which is the state in which the ...