Electron Spin-Dependent Electrocatalysis for the Oxygen Reduction Reaction in a Chiro-Self-Assembled Iron Phthalocyanine Device.

The chiral-induced spin selectivity effect (CISS) is a breakthrough phenomenon that has revolutionized the field of electrocatalysis. We report the first study on the electron spin-dependent electrocatalysis for the oxygen reduction reaction, ORR, using iron phthalocyanine, FePc, a well-known molecular catalyst for this reaction. The FePc complex belongs to the non-precious catalysts group, whose active site, FeN4, emulates catalytic centers of biocatalysts such as Cytochrome c. This study presents an experimental platform involving FePc self-assembled to a gold electrode surface using chiral peptides (L and D enantiomers), i.e., chiro-self-assembled FePc systems (CSAFePc). The chiral peptides behave as spin filters axial ligands of the FePc. One of the main findings is that the peptides' handedness and length in CSAFePc can optimize the kinetics and thermodynamic factors governing ORR. Moreover, the D-enantiomer promotes the highest electrocatalytic activity of FePc for ORR, shifting the onset potential up to 1.01 V vs. RHE in an alkaline medium, a potential close to the reversible potential of the O2 /H2 O couple. Therefore, this work has exciting implications for developing highly efficient and bioinspired catalysts, considering that, in biological organisms, biocatalysts that promote O2 reduction to water comprise L-enantiomers.

Anthracene scaffold as highly selective chemosensor for Al3+ and its AIEE activity.

Fluorescent chemosensor, 3-(Anthracen-2-yliminomethyl)-benzene-1,2-diol (ANB) has been synthesized by one-step condensation of 2-aminoanthracene and 2,3-dihydroxybenzaldehyde and characterized using 1H-NMR, FT-IR and Mass spectroscopic techniques. The probe ANB was found to be an efficient 'turn-on' fluorescence chemosensor for the selective detection of Al3+ ion over other metal ions in an aqueous solution. The chemosensor exhibits ~ 27-fold enhancement of emission intensity in presence of Al3+ ion. Fluorescence quantum values for ANB and (Al3+-ANB)-complex are 0.004 and 0.097, respectively. In addition, the binding constant and the limit of detection were found to be 1.22 × 104 M-1 and 0.391 µM, respectively. The chemosensor ANB binds to Al3+ ions in 2:1 stoichiometric ratio which was supported by Job's plot, 1H-NMR titration and florescence titration. Fluorescence reversibility of the sensor complex was well established by adding EDTA in the same condition and a molecular INHIBIT logic gate was fabricated using this reversible nature of the sensor complex. Additionally, the chemosensor ANB shows a novel aggregation-induced enhanced emission phenomenon, where the aggregate hydrosol of ANB shows enhance emission intensity.

The luminescent Chalcones. Its potential use as a luminescent and antitumoral agents / Chalconas luminiscentes. Su uso potencial como agentes luminiscentes y antitumorales

Background: Hepatocellular carcinoma (HCC) is one of the most diagnosed cancers worldwide. Chemoprevention of HCC can be achieved using natural or synthetic compounds that reverse, suppress, detect, or prevent cancer progression. Objectives: In this study, both the antiproliferative effects and luminescent properties of 2'-hydroxychalcones were evaluated. Methods: Cell viability was evaluated using the 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) colorimetric assay, spectroscopy assays, and density functional theory (DFT) calculations were used to determine the luminescent properties of 2 ́-hydroxychalcones. Results: Cytotoxic effects of 2 ́-hydroxychalcones were observed over the HepG2 and EA.hy926 cells. Since the chalcone moiety could be used as a fluorescent probe, these compounds may be helpful in cancer diagnosis and tumor localization. They may enable tumor observation and regression through the fluorescence during treatment; therefore, the compounds are a potential candidate as novel anticancer agents acting on human hepatomas. Conclusions: This report describes the chalcones' use as a specific luminescent biomarker in tumor cells. We also report the cellular uptake of 2'-hydroxychalcones, their cellular distribution, and the mechanisms that may be responsible for their cytotoxic effects

ANTECEDENTES: El carcinoma hepatocelular (CHC) es uno de los cánceres más diagnosticados en todo el mundo. La quimio prevención del CHC se puede lograr utilizando compuestos naturales o sintéticos que reviertan, supriman, detecten o prevengan la progresión del cáncer. OBJETIVOS: En este estudio, se investigó tanto los efectos antiproliferativos como las propiedades luminiscentes de las 2'-hidroxicalconas. MÉTODOS: La viabilidad celular se evaluó usando el ensayo colorimétrico (MTT), los ensayos de espectroscopia y los cálculos DFT se usaron para determinar las propiedades luminiscentes de las 2 ́-hidroxichalconas. RESULTADOS: Se observaron efectos citotóxicos sobre las líneas celulares del tipo HepG2 y EA.hy926. Dado que la estructura de la 2 ́-hidroxichalcona puede ser usada como sonda fluorescente, estos compuestos pueden ser útiles en el diagnóstico del cáncer y la localización del tumor, ya que pueden permitir la observación a través de la fluorescencia y la regresión del tumor durante el tratamiento, por lo que son candidatas potenciales como nuevos agentes anticancerígenos que podrían actuar sobre hepatomas humanos. CONCLUSIONES: Este trabajo describe el uso de las 2 ́-hidroxichalconas como un biomarcador luminiscente específico para células tumorales. También informamos la captación celular de 2>-hidroxicalconas, su distribución celular y los mecanismos que pueden ser responsables de sus efectos citotóxicos

Cluster of Hexamolybdenum [Mo6Cl14]2- for Sensing Nitroaromatic Compounds.

This contribution describes a novel method for the detection of trace amounts of trinitrotoluene (TNT) using a cluster of hexamolybdenum with general formula [Mo6Cl14]2-. The molybdenum cluster was characterized by UV-visible, FT-IR, and fluorescence techniques, and the synthesis was efficient and reproducible. The evaluation of the molybdenum cluster by TNT detection was perfomed by fluoresecent measurements, and the results were interpreted by the Stern-Volmer equation, obtaining K SV values of 2.9 × 105 and 1.6 × 104 M-1 in different concentration ranges. Further, the results suggest that at TNT concentrations higher than 4 × 10-5 mM (0.01 mg L-1) it is possible to measure the quenching of the cluster fluorescence. The DFT calculations indicate that the contribution of the TNT in the active lowest unoccupied molecular orbitals that are involved in the higher intensity transitions in the complex cluster-TNT are significant. This situation differs from all the luminescent [M6X8L6]2- clusters (M = Mo; X = facial bridging ligand, and L = labile axial ligands), where most of the closely spaced excited states are located in the {M6X8} q+ core. Thus, the TNT switches off the cluster luminescence. The approach using a [Mo6Cl14]2--based fluorescence sensor has the potential to be a sensing technology for the detection of nitroaromatic explosives.

Imogolite Synthetized in Presence of As(III) Induces Low Cell Toxicity and Hemolysis, in Vitro, Potential Stabilization of Arsenite Present in Aqueous Systems.

Imogolite is a nanotubular aluminosilicate that has low toxicity in biological systems and due to its morphological and surface properties has a growing interest in environmental applications and biomedical areas. Its synthesis is highly sensitive to the presence of other ions, being able to inhibit or retard the process of imogolite formation, which could change the cytotoxic response of this substrate, something scarcely reported in the literature. In this context, the presence of arsenite during the synthesis of imogolite caused significant changes in the dimensions and surface behavior of these nanotubes. Cell viability was evaluated on EA.hy926 and HepG2 cells by (3-(4,5-dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium bromide) assay at 24 h. Meanwhile, the potential effects on human red blood cells, namely, hemolysis and morphological changes, were determined at 0 and 24 h. The range of % As tested of the nanotube showed cell toxicity similar to the control condition. Similarly, the As-based nanotubes induced hemolysis similar to controls and slight morphological changes of red blood cells at 0 and 24 h of exposition. These results indicate that As-based imogolite-like nanotubes are not toxic nor hemolytic and can be potentially used in processes like water purification.

Synthesis and characterization of zeolite-based composites functionalized with nanoscale zero-valent iron for removing arsenic in the presence of selenium from water.

We studied the sorption of As(V) in single and multi-component (As(V)-Se(VI)) aqueous systems using nanoscale zero-valent iron (nZVI) and nZVI-functionalized zeolite (Z-nZVI) adsorbents. Morphological and physico-chemical characterization of the adsorbents was conducted using X-ray diffraction (XRD), scanning electron microscopy (SEM), surface area and electrophoretic mobility measurements. SEM and XRD analyses showed that Fe-nanoparticle size and crystallinity were better preserved in Z-nZVI than nZVI after As(V) sorption. Highly efficient As(V) removal was achieved for all tested adsorbents with a minimal competition effect of Se(VI). In the single-component system, the equilibrium As(V) sorption time on nZVI and Z-nZVI was 40 and 60 min, respectively, while in the multi-component system, this time was 90 min for both the adsorbents. The Freundlich and pseudo-second-order models provided good fittings for the experimental sorption data (r2>0.96). The As(V) removal capacity was higher using Z-nZVI than nZVI both in the single and multi-component systems, suffering minimal differences in removal in both cases. The results suggested that Z-nZVI had more specific surface sites for As(V) than nZVI and zeolite, which makes Z-nZVI a more effective adsorbent than nZVI for the removal of As(V) from aqueous solutions in the presence of other oxyanions.

The cluster [Re6Se8I6]3- penetrates biological membranes: drug-like properties for CNS tumor treatment and diagnosis.

Tumorigenic cell lines are more susceptible to [Re6Se8I6]3- cluster-induced death than normal cells, becoming a novel candidate for cancer treatment. Still, the feasibility of using this type of molecules in human patients remains unclear and further pharmacokinetics analysis is needed. Using coupled plasma optical emission spectroscopy, we determined the Re-cluster tissue content in injected mice, as a biodistribution measurement. Our results show that the Re-cluster successfully reaches different tissues, accumulating mainly in heart and liver. In order to dissect the mechanism underlying cluster biodistribution, we used three different experimental approaches. First, we evaluate the degree of lipophilicity by determining the octanol/water partition coefficient. The cluster mostly remained in the octanol fraction, with a coefficient of 1.86 ± 0.02, which indicates it could potentially cross cell membranes. Then, we measured the biological membrane penetration through a parallel artificial membrane permeability assays (PAMPA) assay. The Re-cluster crosses the artificial membrane, with a coefficient of 122 nm/s that is considered highly permeable. To evaluate a potential application of the Re-cluster in central nervous system (CNS) tumors, we analyzed the cluster's brain penetration by exposing cultured blood-brain-barrier (BBB) cells to increasing concentrations of the cluster. The Re-cluster effectively penetrates the BBB, reaching nearly 30% of the brain side after 24 h. Thus, our results indicate that the Re-cluster penetrates biological membranes reaching different target organs-most probably due to its lipophilic properties-becoming a promising anti-cancer drug with high potential for CNS cancer's diagnosis and treatment.

Individual differences in chronotypes associated with academic performance among Chilean University students.

A chronotype is an individual trait that determines circadian rhythm (dark/light cycle) characteristics, associated with bedtime, waking, and other daily activities. A chronotype is classified as morning, intermediate, and evening. The objective is to associate chronotypes with academic performance in university students. A cross-sectional study was performed to evaluate the chronotype of university students (n = 703) by Horne-Ostberg questionnaire and associated with academic performance. The group with higher GPAs had higher chronotype scores (p = 0.002). Morning and intermediate chronotypes exhibited better academic performance; however, more studies are necessary to determine the underlying causes, which could influence cognitive aspects.

The [Mo6Cl14]2- Cluster is Biologically Secure and Has Anti-Rotavirus Activity In Vitro.

The molybdenum cluster [Mo6Cl14]2- is a fluorescent component with potential for use in cell labelling and pharmacology. Biological safety and antiviral properties of the cluster are as yet unknown. Here, we show the effect of acute exposition of human cells and red blood cells to the molybdenum cluster and its interaction with proteins and antiviral activity in vitro. We measured cell viability of HepG2 and EA.hy926 cell lines exposed to increasing concentrations of the cluster (0.1 to 250 µM), by 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) colorimetric assay. Hemolysis and morphological alterations of red blood cells, obtained from healthy donors, exposed to the cluster (10 to 200 µM) at 37 °C were analyzed. Furthermore, quenching of tryptophan residues of albumin was performed. Finally, plaque formation by rotavirus SA11 in MA104 cells treated with the cluster (100 to 300 µM) were analyzed. We found that all doses of the cluster showed similar cell viability, hemolysis, and morphology values, compared to control. Quenching of tryptophan residues of albumin suggests a protein-cluster complex formation. Finally, the cluster showed antiviral activity at 300 µM. These results indicate that the cluster [Mo6Cl14]2- could be intravenously administered in animals at therapeutic doses for further in vivo studies and might be studied as an antiviral agent.

Association between Eating Behavior and Academic Performance in University Students.

OBJECTIVE: To determine the association between academic performance and eating behavior in university students in Chile. METHODS: A total of 680 college students, 409 (60%) women and 271 (40%) men, were randomly recruited and the mean age of the entire sample was 26. The Three-Factor Eating Questionnaire (TFEQ), which evaluates 3 dimensions of eating behavior-cognitive restriction (limiting own intake), uncontrolled eating (inclination to eat), and emotional eating (control of food intake in the context of negative emotions)-was used. Academic performance was measured by the grade point average (GPA) and was associated with eating behavior. RESULTS: Women had significantly higher scores in the "emotional eating" dimension than men (p = 0.002). The eating behavior analysis showed that female students with higher GPAs (above 5.5) had statistically significantly lower uncontrolled eating scores (p = 0.03) and higher cognitive restriction scores (p = 0.05) than women with lower academic performance (below 5.5). There were no significant associations between eating behavior and academic performance in men. CONCLUSIONS: A positive association between eating behavior and academic performance was observed in female university students in Chile. Further studies are needed to explore the causes of this association and determine how to improve the nutritional habits of this population.

Relativistic effects on the aromaticity of the halogenated benzenes: C6X6, X = H, F, Cl, Br, I, At.

In this study we report about the relativistic effects on the aromaticity of the six hexahalogenated compounds (C6H6, C6F6, C6Cl6, C6Br6, C6I6 and C6At6), via a magnetically induced current density method. All-electron density functional theory (DFT) calculations were carried out using the four-component Dirac-Coulomb (DC) Hamiltonian, including scalar and spin-orbit (SO) relativistic effects. Fully relativistic values of the magnetically induced ring currents were obtained by numerical integration over the current flow. These values were compared to the spin-free (SO interaction switched off) and non-relativistic values, in order to assess the corresponding contributions to aromaticity. It was found that in C6I6 and C6At6 there is a strong SO influence, in line with the expected relativistic effects of the heavy elements, iodine and astatine.

The characterization of anti-T. cruzi activity relationships between ferrocenyl, cyrhetrenyl complexes and ROS release.

Trypanosoma cruzi (T. cruzi) is the parasite that causes Chagas disease. Nifurtimox is the most used drug against the T. cruzi, this drug increases intermediaries nitro group, being mainly responsible for the high toxicity component, for this reason it is important to study new organic compounds and thus improve therapeutic strategies against Chagas disease. The electronic effects of ferrocenyl and cyrhetrenyl fragments were investigated by DFT calculation. A close correlation was found between HOMO-LUMO gap of nitro radical NO 2 (-) with the experimental reduction potential found for nitro group and IC50 of two forms the T. cruzi (epimastigote and trypomastigote). The IC50 on human hepatoma cells is higher for both compounds compared to IC50 demonstrated in the two forms the T. cruzi, and additionally show reactive oxygen species release. The information obtained in this paper could generate two new drugs with anti-T. cruzi activity, but additional studies are needed.

Chalcone-Induced Apoptosis through Caspase-Dependent Intrinsic Pathways in Human Hepatocellular Carcinoma Cells.

Hepatocellular carcinoma (HCC) is one of the most commonly diagnosed cancers worldwide. Chemoprevention of HCC can be achieved through the use of natural or synthetic compounds that reverse, suppress or prevent the development of cancer progression. In this study, we investigated the antiproliferative effects and the mechanism of action of two compounds, 2,3,4'-trimethoxy-2'-hydroxy-chalcone (CH1) and 3'-bromo-3,4-dimethoxy-chalcone (CH2), over human hepatoma cells (HepG2 and Huh-7) and cultured mouse hepatocytes (HepM). Cytotoxic effects were observed over the HepG2 and Huh-7, and no effects were observed over the HepM. For HepG2 cells, treated separately with each chalcone, typical apoptotic laddering and nuclear condensation were observed. Additionally, the caspases and Bcl-2 family proteins activation by using Western blotting and immunocytochemistry were studied. Caspase-8 was not activated, but caspase-3 and -9 were both activated by chalcones in HepG2 cells. Chalcones also induced reactive oxygen species (ROS) accumulation after 4, 8 and 24 h of treatment in HepG2 cells. These results suggest that apoptosis in HepG2 was induced through: (i) a caspase-dependent intrinsic pathway; and (ii) by alterations in the cellular levels of Bcl-2 family proteins, and also, that the chalcone moiety could be a potent candidate as novel anticancer agents acting on human hepatomas.

The cluster [Re6Se8I6]3- induces low hemolysis of human erythrocytes in vitro: protective effect of albumin.

The cluster Re6Se8I63- has been shown to induce preferential cell death of a hepatic carcinoma cell line, thus becoming a promising anti-cancer drug. Whether this cluster induces acute hemolysis or if it interacts with albumin remains unclear. The effect of acute exposure of human red blood cells to different concentrations of the cluster with and without albumin is described. Red blood cells from healthy donors were isolated, diluted at 1% hematocrit and exposed to the cluster (25-150 µM) at 37 °C, under agitation. Hemolysis and morphology were analyzed at 1 and 24 h. The potential protection of 0.1% albumin was also evaluated. Exposition to therapeutic doses of the cluster did not induce acute hemolysis. Similar results were observed following 24 h of exposition, and albumin slightly reduced hemolysis levels. Furthermore, the cluster induced alteration in the morphology of red blood cells, and this was prevented by albumin. Together, these results indicate that the cluster Re6Se8I63- is not a hemolytic component and induces moderate morphological alterations of red blood cells at high doses, which are prevented by co-incubation with albumin. In conclusion, the cluster Re6Se8I63- could be intravenously administered in animals at therapeutic doses for in vivo studies.

Relevant chemistry topics for the clinical practice of a physiotherapist / Tópicos de química relevantes para la práctica clínica de un fisioterapeuta / Tópicos químicos relevantes para a prática clínica de um fisioterapeuta

Physiotherapist is a discipline whose aim is to preserve, restore, and improve the health status of individuals with motor disturbances or at risk of developing and to improve the quality of life of people and community. The aim of this article was to determine which are the most important topics of general organic and biological chemistry courses within the physiotherapist undergraduate career at the University Bernardo O´Higgins. For this purpose we followed a model of qualitative study, applied in two different groups of people: educators of the physiotherapist career (PE) and clinical physiotherapist (CP), who were asked about the importance of topics related to chemistry courses, general, organic and biological (GOB courses). Each participant must choose a category for each topic: "important", "relevant" or "not important" for a physiotherapist clinical activity. Results show that the more frequently topics considered as "important" in both groups were from biological chemical course: proteins and its metabolism. Secondly, none of the interviewed subjects considered any of the topics of the course of organic chemistry as "important" for the clinical activity of a physiotherapist. Thus, the aim of the study is widely fulfilled and it might be concluded that future studies are required involving a larger sample size in these and other universities that will generate results for a good curricular articulation.

La fisioterapia es una disciplina cuyo objetivo es conservar, restaurar y mejorar la salud de los individuos que presentan o tienen riesgo de tener alteraciones motoras. El objetivo de este artículo fue determinar cuáles son los tópicos más importantes de química general, orgánica y biológica para la práctica clínica en la carrera de fisioterapia en la Universidad Bernardo O´Higgins. Para lo anterior se siguió un modelo de estudio cualitativo aplicado en dos grupos de personas: educadores de la carrera de fisioterapia (PE) y fisioterapistas clínicos (CP) que fueron encuestados en relación a los tópicos de los cursos de química general, orgánica y biológica, denominados cursos GOB. Cada participante debía elegir una categoría: "importante", "relevante" y "no importante" de acuerdo a la práctica clínica para cada uno de los tópicos preguntados. Los tópicos que presentaron mayor frecuencia como "importante" en ambos grupos entrevistados fueron tópicos del curso de química biológica: proteínas y su metabolismo. Además, ninguno de los encuestados consideró ninguno de los tópicos del curso de química orgánica como "importante" para la actividad clínica de los fisioterapistas. El objetivo del estudio se cumplió completamente y se puede concluir que son necesarios estudios a futuro que involucren mayor cantidad de encuestados de esta y otras universidades, de este modo se generarán más resultados para una buena articulación curricular.

A terapia física é uma disciplina cujo objetivo é conservar, restaurar e melhorar a saúde dos indivíduos que têm um estado de risco de comprometimento motor. O objetivo deste artigo foi determinar quais são os temas mais importantes da química geral, orgânica e biológica para a prática clínica na carreira de fisioterapia na Universidade Bernardo O'Higgins. Para o anterior efetuo-se um estudo qualitativo aplicado a dois grupos de pessoas: educadores da carreira de fisioterapia (PE) e fisioterapeutas clínicos (CP). Eles foram entrevistados em relação aos temas dos cursos de química geral, orgânica e biológica, chamados cursos GOB. Cada participante devia escolher uma categoria: "importante", "relevante" e "sem importância" de acordo com a prática clínica para cada um dos temas questionados. Os temas mais frequentemente apresentados como "importante" em ambos grupos entrevistados foram os temas do curso de química biológica: proteínas e metabolismo. Além disso, nenhum dos inquiridos considerou qualquer dos tópicos do curso em química orgânica como "importante" para a atividade clínica dos fisioterapeutas. O objetivo do estudo foi completamente cumprido, e pode-se concluir que são necessários estudos futuros envolvendo um maior número de entrevistados nesta e em outras universidades, desse jeito se gerarão mais resultados para uma boa articulação curricular.

A Theoretical Study of the Binding of [Re6Se8(OH)2(H2O)4] Rhenium Clusters to DNA Purine Base Guanine.

Hexanuclear rhenium complexes are promising candidates for use as antitumor drugs. However, to date, there has been no investigation into the nature of their binding to DNA. In this study, density functional theory (DFT) was used to examine the binding of [Re6Se8(OH)2(H2O)4] to the DNA purine base guanine. The geometrical structures of cluster-guanine adducts in water were modeled at the zero order regular approximation (ZORA)-PW91 level. Calculating the bond energies allowed us to compare the cis and trans forms of the cluster, and a possible manners of interaction between [Re6Se8(OH)2(H2O)3] clusters and DNA was obtained and explained.

Probing the aromaticity of the [(H(t)Ac)3(µ2-H)6], [(H(t)Th)3(µ2-H)6],(+), and [(H(t)Pa)3(µ2-H)6] clusters.

In this study we report about the aromaticity of the prototypical [(H(t)Ac)(3)(µ(2)-H)(6)], [(H(t)Th)(3)(µ(2)-H)(6)](+), and [(H(t)Pa)(3)(µ(2)-H)(6)] clusters via two magnetic criteria: nucleus-independent chemical shifts (NICS) and the magnetically induced current density. All-electron density functional theory calculations were carried out using the two-component zeroth-order regular approach and the four-component Dirac-Coulomb Hamiltonian, including scalar and spin-orbit relativistic effects. Four-component current density maps and the integration of induced ring-current susceptibilities clearly show that the clusters [(H(t)Ac)(3)(µ(2)-H)(6)] and [(H(t)Th)(3)(µ(2)-H)(6)](+) are non-aromatic whereas [(H(t)Pa)(3)(µ(2)-H)(6)] is anti-aromatic. However, for the thorium cluster we find a discrepancy between the current density plots and the classification through the NICS index. Our results also demonstrate the increasing influence of f orbitals, on bonding and magnetic properties, with increasing atomic number in these clusters. We think that the enhanced electron mobility in [(H(t)Pa)(3)(µ(2)-H)(6)] is due the significant 5f character of its valence shell. Also the participation of f orbitals in bonding is the reason why the protactinium cluster has the shortest bond lengths of the three clusters. This study provides another example showing that the magnetically induced current density approach can give more reliable results than the NICS index.

Heterobimetallic Re=Pd complexes bridged by eta(1):eta(5)-Ph(2)PC(5)H(4) ligand. Synthesis, electronic and crystal structure of (CO)(2)(PR(3))(eta(5)-C(5)H(4)PPh(2))Re-PdCl(2), R = Me and OMe.

The new rhenium complexes (eta(5)-C(5)H(4)PPh(2))Re(CO)(2)(PR(3)) (R = Me (1) and OMe (2)) were prepared photochemically from (eta(5)-C(5)H(4)PPh(2))Re(CO)(3) in the presence of PMe(3) or P(OMe)(3). Further reaction of these ligands with PdCl(2)(NCPh)(2) in chloroform, produces the heterobimetallic complexes (CO)(2)(PMe(3))(eta(5)-C(5)H(4)PPh(2))Re-PdCl(2) (3) and (CO)(2)(P(OMe)(3))(eta(5)-C(5)H(4)PPh(2))Re-PdCl(2) (4). IR spectroscopy reveals that both complexes possess a Re-Pd interaction which was confirmed by X-ray crystallography (Re-Pd bond distance = 2.762 A in and 2.774 A in ). Relativistic functional density theory calculations have also been carried out in order to probe the bonding in these compounds.

Structural antitumoral activity relationships of synthetic chalcones.

Relationships between the structural characteristic of synthetic chalcones and their antitumoral activity were studied. Treatment of HepG2 cells for 24 h with synthetic 2'-hydroxychalcones resulted in apoptosis induction and dose-dependent inhibition of cell proliferation. The calculated reactivity indexes and the adiabatic electron affinities using the DFT method including solvent effects, suggest a structure-activity relationship between the Chalcones structure and the apoptosis in HepG2 cells. The absence of methoxy substituents in the B ring of synthetic 2'-hydroxychalcones, showed the mayor structure-activity pattern along the series.