LITHORISK.COM: the novel version of a software for calculating and visualizing the risk of renal stone.

Estimation of state of saturation with stone-forming salt represents a reliable tool to assess the overall risk. The available methods are based on computer-assisted ab initio calculations. Our earlier method URSUS was subsequently substituted by Lithorisk®, a software including visualization of risk profiles.

Iron Coordination Properties of Gramibactin as Model for the New Class of Diazeniumdiolate Based Siderophores.

Gramibactin (GBT) is an archetype for the new class of diazeniumdiolate siderophores, produced by Paraburkholderia graminis, a cereal-associated rhizosphere bacterium, for which a detailed solution thermodynamic study exploring the iron coordination properties is reported. The acid-base behavior of gramibactin as well as its complexing ability toward Fe was studied over a wide range of pH values (2≤pH≤11). For the latter the ligand-competition method employing EDTA was used.

Interaction of N-acetyl-l-cysteine with Na, Ca, Mg and Zn. Thermodynamic aspects, chemical speciation and sequestering ability in natural fluids.

The estimation of thermodynamic parameters of N-Acetyl-L-cysteine (NAC) protonation were determined in NaCl, (CH)NCl, (CH)NI employing various temperature and ionic strengths conditions, by potentiometric measurements. The interaction of NAC with some essential metal cations (, Ca, Mg and Zn) was investigated as well at 298.15 K in NaCl in the ionic strength range 0.

8-Hydroxyquinoline-2-Carboxylic Acid as Possible Molybdophore: A Multi-Technique Approach to Define Its Chemical Speciation, Coordination and Sequestering Ability in Aqueous Solution.

8-hydroxyquinoline-2-carboxylic acid () has been found in high concentrations (0.5-5.0 mmol·dm) in the gut of Noctuid larvae (and in a few other lepidopterans), in which it is proposed to act as a siderophore.

Understanding the Solution Behavior of Epinephrine in the Presence of Toxic Cations: A Thermodynamic Investigation in Different Experimental Conditions.

The interactions of epinephrine (()-(-)-3,4-dihydroxy-α-(methylaminomethyl)benzyl alcohol; ) with different toxic cations (methylmercury(II): CHHg; dimethyltin(IV): (CH)Sn; dioxouranium(VI): UO) were studied in NaCl at different ionic strengths and at = 298.15 K ( = 310.15 K for (CH)Sn).

Speciation Studies of Bifunctional 3-Hydroxy-4-Pyridinone Ligands in the Presence of Zn at Different Ionic Strengths and Temperatures.

The acid-base properties of two bifunctional 3-hydroxy-4-pyridinone ligands and their chelating capacity towards Zn, an essential bio-metal cation, were investigated in NaCl aqueous solutions by potentiometric, UV-Vis spectrophotometric, and H NMR spectroscopic titrations, carried out at 0.15 ≤ /mol ≤ 1.00 and 288.

Exploring various ligand classes for the efficient sequestration of stannous cations in the environment.

Metal pollution, coming from both natural and anthropogenic sources, has become one of the most serious environmental problems. Various strategies have been tested with the aim of removing heavy metals from environment. In this contribution, containing a robust experimental work together with a critical literature analysis, the sequestering ability of a variety of ligands towards Sn cation will be evaluated in the conditions of several natural fluids, i.

Bifunctional 3-hydroxy-4-pyridinones as effective aluminium chelators: synthesis, solution equilibrium studies and in vivo evaluation.

This paper reports the results on the study of a set of synthesized bifunctional 3-hydroxy-4-pyridinones chelators as potential aluminium sequestering agents. They were N-functionalized with alkyl-amino, -carboxylic and -(amino-carboxylic) groups, envisaging the improvement of the Al sequestering capacity, in comparison with the marketed chelating drug deferiprone. The main focus of this work was given to the assessment of their binding ability towards Al, which was studied by potentiometric and UV-Vis spectrophotometric measurements carried out at T = 298.

Study of Al interaction with AMP, ADP and ATP in aqueous solution.

The interaction of Al and nucleotide ligands, namely adenosine-5'-monophosphate, (AMP), adenosine-5'-diphosphate, (ADP), adenosine-5'-triphosphate, (ATP), has been studied in aqueous solution at T = 298.15 K and I = 0.15 mol L in NaCl (only for Al-ATP system at I = 0.

A critical approach to the toxic metal ion removal by hazelnut and almond shells.

The adsorption capacity of ground hazelnut (HS) and almond (AS) shells towards Pb(II) and Cd(II) has been studied at pH = 5, in NaNO and NaCl ionic media, in the ionic strength range 0.05-0.5 mol L.

Thermodynamic and spectroscopic study of Al interaction with glycine, l-cysteine and tranexamic acid in aqueous solution.

In this paper a thermodynamic and spectroscopic study on the interaction between Al and glycine (Gly), l-cysteine (Cys), tranexamic acid (Tranex) is reported. Speciation models have been obtained by processing potentiometric titration data to determine stability constants of the species formed in aqueous solution at T=298.15K, 0.

Sequestration of Aluminium(III) by different natural and synthetic organic and inorganic ligands in aqueous solution.

The speciation of Al in aqueous solutions containing organic and inorganic ligands important from a biological (citrate (Cit), gluconate (Gluc), lactate (Lac), silicate (HSiO), carbonate (CO), fluoride (F)) and industrial (Gantrez; polymethyl-vinyl-ether-co-maleic acids; GTZ S95 and GTZ AN169) point of view is reported. The stability constants of Al/L complexes (L = ligand with z charge) were determined by potentiometry at T = 298.15 K and 0.

Understanding the bioavailability and sequestration of different metal cations in the presence of a biodegradable chelant MGDA in biological fluids and natural waters.

Thermodynamic information about the metal-ligand interaction between Fe, Zn, Cu and Sn, and a biodegradable ligand as MGDA is reported. The speciation scheme was obtained by means of potentiometric measurements and isothermal titration calorimetry (to determine enthalpy changes) in NaCl medium. The formation of the ML and MLOH species was evidenced for all the metal cations, and for Fe also the ML and ML(OH) were found.

Potentiometric, UV and H NMR study on the interaction of Cu with ampicillin and amoxicillin in aqueous solution.

A potentiometric, UV and H NMR study on Cu-ampicillin [(2S,5R,6R)-6-([(2R)-2-amino-2-phenylacetyl]amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid] and -amoxicillin [(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)-acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.

Potentiometric, UV and H NMR study on the interaction of penicillin derivatives with Zn(II) in aqueous solution.

The interaction of Zn(II) with ampicillin [(2S,5R,6R)-6-([(2R)-2-amino-2-phenylacetyl]amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2- carboxylic acid] and amoxicillin [(2S,5R,6R)-6-{[(2R)-2-amino-2-(4-hydroxyphenyl)-acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.

Modeling solubility and acid-base properties of some amino acids in aqueous NaCl and (CH3)4NCl aqueous solutions at different ionic strengths and temperatures.

New potentiometric experiments have been performed in NaCl and in (CH3)4NCl media, to determine the protonation constants, the protonation enthalpy changes and the solubility of six natural α-amino acids, namely Glycine (Gly), Alanine (Ala), Valine (Val), Leucine (Leu), Serine (Ser) and Phenylalanine (Phe). The aim of the work is the rationalization of the protonation thermodynamics (log [Formula: see text], solubility and [Formula: see text]) in NaCl, determining recommended, tentative or provisional values in selected experimental conditions and to report, for the first time, data in a weak interacting medium, as (CH3)4NCl. Literature data analysis was performed selecting the most reliable values, analyzed together with new data here reported.

Understanding the bioavailability and sequestration of different metal cations in the presence of a biodegradable chelant S,S-EDDS in biological fluids and natural waters.

Ethylenediamine-N,N'-disuccinic acid is a biodegradable alternative to EDTA, therefore its use for the sequestration of Ca(2+), Sn(2+), Cu(2+), Zn(2+) and Fe(3+) is analyzed. New data on its binding ability towards these cations were obtained with potentiometric, voltammetric and calorimetric measurements at different ionic strengths and at T = 298.15 K.

Alkali Metal Ion Complexes with Phosphates, Nucleotides, Amino Acids, and Related Ligands of Biological Relevance. Their Properties in Solution.

Alkali metal ions play very important roles in all biological systems, some of them are essential for life. Their concentration depends on several physiological factors and is very variable. For example, sodium concentrations in human fluids vary from quite low (e.

SALMO and S3M: A Saliva Model and a Single Saliva Salt Model for Equilibrium Studies.

A model of synthetic saliva (SALMO, SALiva MOdel) is proposed for its use as standard medium in in vitro equilibrium and speciation studies of real saliva. The concentrations come out from the literature analysis of the composition of both real saliva and synthetic saliva. The chief interactions of main inorganic components of saliva, as well as urea and amino acids, are taken into account on the basis of a complex formation model, which also considers the dependence of the stability constants of these species on ionic strength and temperature.

Chelating agents for the sequestration of mercury(II) and monomethyl mercury(II).

Both mercury(II) and monomethyl mercury(II) poisonings are of great concern for several reasons. As it happens for other metals, chelation therapy is the most indicated treatment for poisoned patients. The efficacy of the therapy and the reduction of side-effects can be sensibly enhanced by an accurate knowledge of all the physiological mechanisms involved in metal uptake, transport within and between various tissues, and (possibly) clearance.

Speciation of cadmium in the environment.

This chapter reports an analysis of literature dedicated to the speciation of cadmium in various environmental compartments, i.e., atmosphere, natural waters, soils and sediments.

Modeling solubility, acid-base properties and activity coefficients of amoxicillin, ampicillin and (+)6-aminopenicillanic acid, in NaCl(aq) at different ionic strengths and temperatures.

The total solubility of three penicillin derivatives was determined, in pure water and NaCl aqueous solutions at different salt concentrations (from ∼0.15 to 1.0 mol L(-1) for ampicillin and amoxicillin, and from ∼0.

Sequestering ability of phytate toward biologically and environmentally relevant trivalent metal cations.

Quantitative parameters for the interactions between phytate (Phy) and Al(3+), Fe(3+), and Cr(3+) were determined potentiometrically in NaNO(3) aqueous solutions at I = 0.10 mol L(-1) and T = 298.15 K.

Paragangliomas in an endemic area: from genetics to morphofunctional imaging. A pictorial essay.

The aim of this pictorial essay is to illustrate the morphological [computed tomography (CT) and magnetic resonance imaging (MRI)], vascular (angiography) and functional (nuclear medicine) features of paragangliomas, uncommon lesions of the head and neck region and even more of the thorax, abdomen and pelvis, arising in an endemic area in northern Italy. These hypervascular, well-circumscribed masses usually have innocuous clinical manifestations as slowly enlarging soft-tissue lesions; however, more rarely, they can cause cranial-nerve palsy, particularly lesions arising near the skull base, or symptoms related to their secreting activity. Most paragangliomas are benign and their prognosis is directly related to the location of the tumour: those arising at the carotid body have the best outcome, whereas those located at the skull base have a less favourable prognosis.

Modeling the acid-base properties of glutathione in different ionic media, with particular reference to natural waters and biological fluids.

The acid-base properties of γ-L-glutamyl-L-cysteinyl-glycine (glutathione, GSH) were determined by potentiometry (ISE-H(+), glass electrode) in pure NaI((aq)) and in NaCl((aq))/MgCl(2(aq)), and NaCl((aq))/CaCl(2(aq)) mixtures, at T = 298.15 K and different ionic strengths (up to I(c) ~ 5.0 mol L(-1)).