Preliminary results of a semi-empirical study on the structure and reactivity of the Paroxetine drug

Paroxetine is a widely consumed drug with antidepressant and anxiolytic activity prescribed in the treatment of related disorders, such as obsessive-compulsive disorder, panic fits, social phobias and post-traumatic stress. Molecular modelling analyses show that both semi-empirical methods (PM3 and AM1) give us approximated the same values of heat of formation, Total energy, binding energy, nuclear energy, Dipole moment, HOMO and LUMO energies, etc. And the Paroxetine molecule has a large negative heat of formation indicating that it is a molecule thermodynamically stable

Análisis por modelaje molecular del metoprolol y sus metabolitos

It has been known for some years about the presence of drugs excreted by humans in wastewater and its possible toxicological effects. Recently researchers are working on technologies that allow the degradation of these drugs and achieve an effective treatment of wastewater to be returned to the environment. Our interest in this study was to identify some molecular parameters of metoprolol, which is one of the most administered drugs for various cardiological treatments, and their major metabolites generated in the human body. Molecular and electronics properties were calculated using the semi-empirical PM3 calculations to conformations geometrically optimized, including map of electrostatic potential, HOMO-LUMO energies, dipole moments, heats of formation, LogP, ClogP, CMR and tPSA

Hidrólisis del Ion V(III) a pH mayores de 3 en KCl 3M a 25 °C

Se estudio la hidrólisis del ion Vanadio (III) por medio de medidas de fem (H) a 25 ºC en KCl 3,0 M (M = mol/ dm3) como medio iónico, para un rango de concentración total de Vanadio (III) entre 8 y 31,5 mM a pH mayores de 3. El análisis de los datos potenciométricos realizado mediante el programa computacional de mínimos cuadrados generalizados LETAGROP, indica la formación de las siguientes hidroxoespecies y constantes de estabilidad (-log ßpq): VOH2+ (3,13 ± 0,08), V2(OH)24+ (3,76 ± 0,06), V(OH)2+ (6,86 ± 0,02) y V3(OH)8+ (27,47 ± 0,04).51-56cuatrimestreVanadium (III) ion Hydrolysis at pH higher than 3 in KCl 3M at 25 °C. The Vanadium (III) hydrolysis has been studied at 25 ºC in 3.0 M KCl as ionic medium for a range of total Vanadium concentration between 8 and 31,5 mM at pH higher than 3. The analysis of the potentiometric data by means of least-squares computational program LETAGROP, indicated the formation of the following hydroxospecies and their stability constants (-log ßpq): VOH2+ (3.13 ± 0.08), V2(OH)24+ (3.76 ± 0.06), V(OH)2+ (6.86 ± 0.02), and V3(OH)8+ (27.47 ± 0.04)

Complejos de V (III) en solución acuosa con el ácido aminopolicarboxílico CDTA

Se estudió mediante medidas de fuerzas electromotrices fem(H), la formación de los complejos de V(III) con el ácido aminopolicarboxílico trans-1,2-diaminociclohexano-N,N,N',N'-tetraetanoico (CDTA, H4L) en solución acuosa a 25°C y en KCl 3,0mol.L-1 como medio iónico. El análisis de los datos potenciométricos mediante el programa computacional de mínimos cuadrados generalizados LETAGROP, indica la formación de cantidades significativas de los complejos [VHL], [VL]- y [V(OH)L]2- con las respectivas constantes de estabilidad para cada complejo. Además del análisis por LETAGROP se realizaron mediciones espectrofotométricas en el UV-Vis para realizar una caracterización de manera cualitativa a las especies formadas en solució[email protected] forces measurements emf (H) were employed to study the formation of the Vanadium(III) complexes with the aminopolycarboxylic acid trans-1,2-diaminocyclohexane-N,N,N',N'-tetraethanoic (CDTA, H4L) in aqueous solution at 25 °C in 3.0mol.L-1 KCl as the ionic media. The analysis of the potentiometric data by means of the least-squares computational program LETAGROP, indicates the formation of significant quantities of the complexes [VHL], [VL]- and [V(OH)L]2- together with their respective stability constants of each complex. In addition to the LETAGROP analysis UV-Vis spectrophotometric measurements were done in order to make a qualitative characterization of the complexes formed in aqueous solution

Estudio de la hidrólisis del ion Niquel(II) y de la formación de los complejos de Niquel(II) con los ácidos Picolínico y Dipicolínico en NaCl 1,0 mol.dm-3 a 25°C

Estudio de la hidrólisis del ion Niquel(II) y de la formación de los complejos de Niquel(II) con los ácidos Picolínico y Dipicolínico en NaCl 1,0 mol.dm-3 a 25°[email protected] productos de hidrólisis (formación de compuestos hidroxilados) del ion Níquel(II) y de las especies complejas formadas entre el Ni(II) y los ligandos ácido picolínico (Hpic) y ácido dipicolínico (H2dipic), se han estudiado potenciométricamente en solución acuosa (a 25ºC, en medio iónico de NaCl I = 1,0 mol.dm-3). En la aplicación del programa informático de mínimos cuadrados generalizados, LETAGROP, a la data experimental de fem(H), se observó la formación de los productos de hidrólisis [Ni(OH)]+, [Ni(OH)2] y [Ni4(OH)4]4-. Adicionalmente, se ha detectado la formación de los complejos [Ni(pic)]+, [Ni(pic)2] y [Ni(pic)3]- con ácido picolínico y de las especies [Ni(dipic)] y [Ni(dipic)2]2- con ácido dipicolínico. Las constantes de estabilidad de los complejos formados fueron determinadas por mediciones potenciométricas

Speciation study and biological activity of copper (II) complexes with picolinic and 6-methylpicolinic acid with different components of blood serum of low molecular mass in KNO3 1.0 mol·L−1 at 25 °C

In the present work, the chemical speciation of ternary complexes of copper (II) with picolinic acid and 6-methylpicolinic acid and different ligands, such as, components of the blood plasma of low molecular mass (lactic acid, oxalic acid, citric acid, and phosphoric acid) were studied by measurements of emf(H) in KNO3 1.00 molL- 1. Potentiometric studies showed a predilection towards the formation of ternary species in solution, except for the copper (II)-picolinate-phosphate systems. The biological activity of the binary and ternary complexes isolated in situ, against reactive oxygen species was studied showing a concentration-dependent effect due to a possible mechanism of electron transfer. Finally, for the complexes Cu(Pic)2 and for the ligands were studied the ligand-receptor interaction on a PI3k of human origin by molecular docking, showing that, by themselves, the ligands are not capable of interacting with the active site of the enzyme. The metallic center is fundamental to generate reversible electrostatic interactions, that can be key to the indirect hypoglycemic effect exhibited by the Cu(Pic)2 complex reported in the literature

Chemical speciation, antioxidant activity and molecular docking of copper(II) complexes with pyridinedicarboxylic acids and different ligands of low molecular mass

Analyses of potentiometric measurements were conducted on ternary complexes of copper(II) with dipicolinic acid and quinolinic acid, as well as lactic acid, oxalic acid, citric acid, and phosphoric acid, which are components of blood plasma. Studies on chemical speciation showed that ternary compounds were more likely to be formed. In systems with quinolinic acid, the solubility was small, and most complexes precipitated at pH <= 2. In situ isolated ternary and binary complexes of CuDiPic(H2O)(2) were evaluated for antioxidant activity, as shown by their inhibiting activity of superoxide anion (O-2.(-)), which demonstrates copper(II) complexes provide protective effects. Docking studies of ligands with a protein kinase revealed that the Cu(II) metal centre is crucial for the successful interaction of the complex with the receptor's active site

Ascorbic acid content in apple pulp, peel, and monovarietal cloudy juices of 64 different cultivars

<p>The present work was designed to compare the vitamin C (ascorbic acid, AsA) content of pulp, peel, and juice of 64 apple cultivars. These cultivars were carefully identified as ‘true to type’ by molecular genetic tools, grown in the same site under identical conditions and processed by a standardized protocol. Twenty-one of them, accounting for more than 95% of the apple production of South Tyrol, were chosen to represent the current market, 16 were old or local cultivars formerly grown in the area, and 27 were new cultivars, including 15 with scab resistance and 12 with red flesh fruit. For the determination of the AsA content, a new High-Performance Liquid Chromatography with Diode-Array Detection method was developed and validated. While old cultivars stood out for their high AsA content in pulp and peel, the red-fleshed cultivars are the ones maintaining most of their AsA content during processing. Our data thus suggest a potential for old and red-fleshed cultivars for healthy juices or further processed food components.</p