Experimental and quantum chemical studies of a novel synthetic prenylated chalcone

BACKGROUND: Chalcones are ubiquitous natural compounds with a wide variety of reported biological activities, including antitumoral, antiviral and antimicrobial effects. Furthermore, chalcones are being studied for its potential use in organic electroluminescent devices; therefore the description of their spectroscopic properties is important to elucidate the structure of these molecules. One of the main techniques available for structure elucidation is the use of Nuclear Magnetic Resonance Spectroscopy (NMR). Accordingly, the prediction of the NMR spectra in this kind of molecules is necessary to gather information about the influence of substituents on their spectra. RESULTS: A novel substituted chalcone has been synthetized. In order to identify the functional groups present in the new synthesized compound and confirm its chemical structure, experimental and theoretical (1)H-NMR and (13)C-NMR spectra were analyzed. The theoretical molecular structure and NMR spectra were calculated at both the Hartree-Fock and Density Functional (meta: TPSS; hybrid: B3LYP and PBE1PBE; hybrid meta GGA: M05-2X and M06-2X) levels of theory in combination with a 6-311++G(d,p) basis set. The structural parameters showed that the best method for geometry optimization was DFT:M06-2X/6-311++G(d,p), whereas the calculated bond angles and bond distances match experimental values of similar chalcone derivatives. The NMR calculations were carried out using the Gauge-Independent Atomic Orbital (GIAO) formalism in a DFT:M06-2X/6-311++G(d,p) optimized geometry. CONCLUSION: Considering all HF and DFT methods with GIAO calculations, TPSS and PBE1PBE were the most accurate methods used for calculation of (1)H-NMR and (13)C-NMR chemical shifts, which was almost similar to the B3LYP functional, followed in order by HF, M05-2X and M06-2X methods. All calculations were done using the Gaussian 09 software package. Theoretical calculations can be used to predict and confirm the structure of substituted chalcones with good correlation with the experimental data

Morphological and molecular evidence of Oslerus osleri (Nematoda: Filaroididae) in the Andean fox (Lycalopex culpaeus)

Oslerus osleri is a cosmopolitan filaroid nematode that parasitizes the respiratory system of domestic and wild canids. Natural infection by O. osleri is reported in the Andean fox (Lycalopex culpaeus) in this study. Nematodes, enclosed in small and compact fibrous nodules of 1 to 5 mm in diameter, were found on the surface of the trachea near the bronchial bifurcation on four Andean foxes during necropsy (one from Cuzco, Peru and three from Northwestern Patagonia in Argentina). The nematodes were identified as O. osleri by morphological and molecular methods. Ribosomal and mitochondrial DNA analyses were performed amplifying the second internal transcribed spacer region (ITS-2), the partial cytochrome c oxidase 1 (cox1), and the large subunit of nuclear ribosomal RNA (LSU rRNA) genes. Sequences of the ITS-2 and LSU rRNA had a genetic variation of 1.5% and 1.0%, respectively, with previous sequences of O. osleri registered in Genbank. This is the first amplification of the cox1 gene of O. osleri and demonstrated an identity of 92% to Perostrongylus falciformis (KY365437), and 90% to Angiostrongylus cantonensis (KY779735) and Angiostrongylus costaricensis (AP017675).Fil: Gomez Puerta, Luis A.. Universidad Nacional Mayor de San Marcos; PerúFil: Flores, Verónica Roxana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte. Instituto de Investigaciones en Biodiversidad y Medioambiente. Universidad Nacional del Comahue. Centro Regional Universidad Bariloche. Instituto de Investigaciones en Biodiversidad y Medioambiente; Argentina. Universidad Nacional del Comahue. Centro Regional Universitario Bariloche. Departamento de Zoología. Laboratorio de Parasitología; ArgentinaFil: Vega, Rocío Marisol. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte. Instituto de Investigaciones en Biodiversidad y Medioambiente. Universidad Nacional del Comahue. Centro Regional Universidad Bariloche. Instituto de Investigaciones en Biodiversidad y Medioambiente; Argentina. Universidad Nacional del Comahue. Centro Regional Universitario Bariloche. Departamento de Zoología. Laboratorio de Parasitología; ArgentinaFil: Brugni, Norma Leonor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte. Instituto de Investigaciones en Biodiversidad y Medioambiente. Universidad Nacional del Comahue. Centro Regional Universidad Bariloche. Instituto de Investigaciones en Biodiversidad y Medioambiente; Argentina. Universidad Nacional del Comahue. Centro Regional Universitario Bariloche. Departamento de Zoología. Laboratorio de Parasitología; ArgentinaFil: Viozzi, Gustavo Pedro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte. Instituto de Investigaciones en Biodiversidad y Medioambiente. Universidad Nacional del Comahue. Centro Regional Universidad Bariloche. Instituto de Investigaciones en Biodiversidad y Medioambiente; Argentina. Universidad Nacional del Comahue. Centro Regional Universitario Bariloche. Departamento de Zoología. Laboratorio de Parasitología; ArgentinaFil: Lopez Urbina, Maria T.. Universidad Nacional Mayor de San Marcos; PerúFil: Gonzalez, Armando E.. Universidad Nacional Mayor de San Marcos; Per

Effect of microencapsulated phenolic compound extracts of Maclura tinctoria (L.) Steud on growth performance and humoral immunity markers of white leg shrimp (Litopenaeus vannamei, Boone, 1931) juveniles

Aim of study: The effect of microencapsulated phenolic compound extracts of Maclura tinctoria (MTBE) on growth performance and humoral immunity markers of the white leg shrimp Litopenaeus vannamei juveniles (0.5 ± 0.2 g initial weight) was studied.Area of study: M. tinctoria was collected from Hampolol, Campeche, and Arroyo del Agua, Culiacan, Sinaloa, Mexico.Material and methods: Three MTBE inclusions (0.5, 1, and 2.5 g MTBE/kg, Purina®) were compared with a control commercial feed (Purina®) during 30 days. Nine phenolic acids, nine flavonols, four dihydro-flavonoids, four flavones, and seven unidentified phenolic compounds were determined fin the MTBE using a Perkin Elmer® HPLC chromatograph and diode array-detection.Main results: The mean concentrations of total phenolic compounds, total flavonoid compounds, and condensed tannins were 198.05 ± 5.59 mg gallic acid equivalent (GAE) g-1 dw, 78.57 ± 1.80 quercetin equivalent g-1, and 28.32 ± 0.33 mg epicatechin equivalent g-1, respectively. The ferric reducing antioxidant power and the total antioxidant capacity, respectively, averaged 28.32 mg GAE mL-1 and 10.9 mg ascorbic acid equivalent mL-1. Survival, weight gain, and specific growth rate of L. vannamei were similar among the experimental diets. The dietary inclusion of MTBE at 0.5 g/kg of food showed significant higher (p < 0.05) plasma hemocyte lysate protein (1.35 ± 0.055 µg mL-1), prophenoloxidase (0.47 ± 0.15, Abs. 492 nm), and superoxide anion (O2.-) activity (0.21 ± 0.07, Abs. 630 nm).Research highlights: The supplementation of MTBE at 0.5 g/kg of food could be considered as a potential alternative additive for L. vannamei diet in the juvenile production, since it improved the response of the humoral immunity markers at post larval life stages, when cultivated shrimp are more susceptible to be infected by pathogens

Synthesis of BiOI/Mordenite Composites for Photocatalytic Treatment of Organic Pollutants Present in Agro-Industrial Wastewater

Recently, bismuth oxyiodide (BiOI) is an attractive semiconductor to use in heterogeneous photocatalysis processes. Unfortunately, BiOI individually shows limited photocatalytic efficiency, instability, and a quick recombination of electron/holes. Considering the practical application of this semiconductor, some studies show that synthetic zeolites provide good support for this photocatalyst. This support material permits a better photocatalytic efficiency because it prevents the quick recombination of photogenerated pairs. However, the optimal conditions (time and temperature) to obtain composites (BiOI/ synthetic zeolite) with high photocatalytic efficiency using a coprecipitation-solvothermal growth method have not yet been reported. In this study, a response surface methodology (RSM) based on a central composite design (CCD) was applied to optimize the synthesis conditions of BiOI/mordenite composites. For this purpose, eleven BiOI/mordenite composites were synthesized using a combined coprecipitation-solvothermal method under different time and temperature conditions. The photocatalytic activities of the synthesized composites were evaluated after 20 min of photocatalytic oxidation of caffeic acid, a typical organic pollutant found in agro-industrial wastewater. Moreover, BiOI/mordenite composites with the highest and lowest photocatalytic activity were physically and chemically characterized using nitrogen adsorption isotherms, scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), and diffuse reflectance spectroscopy (DRS). The optimal synthesis conditions prove to be 187 °C and 9 h. In addition, the changes applied to the experimental conditions led to surface property modifications that influenced the photocatalytic degradation efficiency of the BiOI/mordenite composite toward caffeic acid photodegradation

Las representaciones sociales de los docentes, en relación con la incidencia de la enseñanza de idiomas extranjeros en la formación de grado universitario en el ámbito de la Facultad de Humanidades y Ciencias Sociales (FHyCS-UNaM). EIERS 2. 16H314

Es continuidad del Proyecto EIERS (16H-254); continuando con el diseño de investigación exploratoria, cuali-cuantitativo, que tiene por objeto relevar las representaciones sociales de los docentes de la FHyCS-UNaM sobre el valor otorgado a la inclusión del aprendizaje de idiomas extranjeros en la formación académica de grado y contrastarlos con las prácticas académicas (programas de cátedras, producciones didácticas e Informes de Investigación, de Avance y Finales, producidos por los docentes de las carreras de grado en estudio y con el Informe Final del proyecto EIERS). La finalidad será construir un corpus crítico entre lo relevado en los discursos y lo que se hace en la praxis en cuanto a la incorporación de la lengua extranjera en los procesos de enseñanzaaprendizaje en la formación de estudiantes universitarios de las carreras de grado de la FHyCSUNaM. Con este proceso de indagación se busca disponer de conocimiento, analizado a partir de datos primarios y fuentes secundarias, para construir criterios de análisis que posibiliten desarrollar acciones críticas sobre el quehacer en la formación universitaria de grado en relación a la adquisición de competencias lingüísticas que posibiliten el acceso a la producción científico académica que se realiza en otros idiomas. En esta segunda etapa el equipo de investigadores se propone explorar la percepción que tienen los docentes sobre los aprendizajes instrumentales de lenguas extranjeras y la valoración que realizan acerca del impacto de estos conocimientos en la habilitación académica de los estudiantes en su formación de grado universitario; como así también en la continuidad de las carreras de postgrado y / en su desarrollo profesional. El análisis de las RSd sobre la importancia de los IE en su formación de grado, brindará información acerca de los modos en que el docente construye el espacio disciplinar en que está inmerso a fin de trazar nuevas y más complejas redes conceptuales, redimensionando sus prácticas áulicas Resumen técnico: Es continuidad del Proyecto EIERS (16H-254); continuando con el diseño de investigación exploratoria, cuali-cuantitativo, que tiene por objeto relevar las representaciones sociales de los docentes de la FHyCS-UNaM sobre el valor otorgado a la inclusión del aprendizaje de idiomas extranjeros en la formación académica de grado y contrastarlos con las prácticas académicas (programas de cátedras, producciones didácticas e Informes de Investigación, de Avance y Finales, producidos por los docentes de las carreras de grado en estudio y con el Informe Final del proyecto EIERS). La finalidad será construir un corpus crítico entre lo relevado en los discursos y lo que se hace en la praxis en cuanto a la incorporación de la lengua extranjera en los procesos de enseñanzaaprendizaje en la formación de estudiantes universitarios de las carreras de grado de la FHyCSUNaM. Con este proceso de indagación se busca disponer de conocimiento, analizado a partir de datos primarios y fuentes secundarias, para construir criterios de análisis que posibiliten desarrollar acciones críticas sobre el quehacer en la formación universitaria de grado en relación a la UNaM – FHCS – SinvyP Gsinvyp03 adquisición de competencias lingüísticas que posibiliten el acceso a la producción científico académica que se realiza en otros idiomas

Abnormalities on 1q and 7q are associated with poor outcome in sporadic Burkitt's lymphoma. A cytogenetic and comparative genomic hybridization study

Comparative genomic hybridization (CGH) studies have demonstrated a high incidence of chromosomal imbalances in non-Hodgkin's lymphoma. However, the information on the genomic imbalances in Burkitt's Lymphoma (BL) is scanty. Conventional cytogenetics was performed in 34 cases, and long-distance PCR for t(8;14) was performed in 18 cases. A total of 170 changes were present with a median of four changes per case (range 1-22). Gains of chromosomal material (143) were more frequent than amplifications (5) or losses (22). The most frequent aberrations were gains on chromosomes 12q (26%), Xq (22%), 22q (20%), 20q (17%) and 9q (15%). Losses predominantly involved chromosomes 13q (17%) and 4q (9%). High-level amplifications were present in the regions 1q23-31 (three cases), 6p12-p25 and 8p22-p23. Upon comparing BL vs Burkitt's cell leukemia (BCL), the latter had more changes (mean 4.3 +/- 2.2) than BL (mean 2.7 +/- 3.2). In addition, BCL cases showed more frequently gains on 8q, 9q, 14q, 20q, and 20q, 9q, 8q and 14q, as well as losses on 13q and 4q. Concerning outcome, the presence of abnormalities on 1q (ascertained either by cytogenetics or by CGH), and imbalances on 7q (P=0.01) were associated with a short survival

Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies

The ever-expanding pandemic severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection has gained attention as COVID-19 and caused an emergency in public health to an unmatched level to date. However, the treatments used are the only options; currently, no effective and licensed medications are available to combat disease transmission, necessitating further research. In the present study, an in silico-based virtual screening of anti-HIV bioactive compounds from medicinal plants was carried out through molecular docking against the main protease (Mpro) (PDB: 6LU7) of SARS-CoV-2, which is a key enzyme responsible for virus replication. A total of 16 anti-HIV compounds were found to have a binding affinity greater than −8.9 kcal/mol out of 150 compounds screened. Pseudohypericin had a high affinity with the energy of −10.2 kcal/mol, demonstrating amino acid residual interactions with LEU141, GLU166, ARG188, and GLN192, followed by Hypericin (−10.1 kcal/mol). Moreover, the ADME (Absorption, Distribution, Metabolism and Excretion) analysis of Pseudohypericin and Hypericin recorded a low bioavailability (BA) score of 0.17 and violated Lipinski’s rule of drug-likeness. The docking and molecular simulations indicated that the quinone compound, Pseudohypericin, could be tested in vitro and in vivo as potent molecules against COVID-19 disease prior to clinical trials.This was also supported by the theoretical and computational studies conducted. The global and local descriptors, which are the underpinnings of Conceptual Density FunctionalTheory (CDFT) have beenpredicted through successful model chemistry, hoping that they could be of help in the comprehension of the chemical reactivity properties of the molecular systems considered in this study.Fil: Murali, Mahadevamurthy. University Of Mysore; IndiaFil: Gowtham, Hittanahallikoppal Gajendramurthy. Nrupathunga University; IndiaFil: Shilpa, Natarajamurthy. University Of Mysore; IndiaFil: Krishnappa, Hemanth Kumar Naguvanahalli. University Of Mysore; IndiaFil: Ledesma, Ana Estela. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet Noa Sur. Centro de Investigación en Biofísica Aplicada y Alimentos. - Universidad Nacional de Santiago del Estero. Centro de Investigación en Biofísica Aplicada y Alimentos; ArgentinaFil: Jain, Anisha S.. University Of Mysore; IndiaFil: Shati, Ali A.. King Khalid University; Arabia SauditaFil: Alfaifi, Mohammad Y.. Vacsera Holding Company; EgiptoFil: Elbehairi, Serag Eldin I.. Jss Academy Of Higher Education And Research; IndiaFil: Achar, Raghu Ram. Pirogov Russian National Research Medical University; RusiaFil: Silina, Ekaterina. Universitat de Les Illesbalears; EspañaFil: Stupin, Victor. Centro de Investigaciónen Materiales Avanzados; MéxicoFil: Ortega Castro, Joaquín. Jss Academy Of Higher Education And Research; IndiaFil: Frau, Juan. Universitat de Les Illesbalears; EspañaFil: Flores Holguín, Norma. Centro de Investigaciónen Materiales Avanzados; MéxicoFil: Amruthesh, Kestur Nagaraj. University Of Mysore; IndiaFil: Shivamallu, Chandan. Jss Academy Of Higher Education And Research; IndiaFil: Kollur, Shiva Prasad. University Of Mysore; IndiaFil: Glossman Mitnik, Daniel. Centro de Investigaciónen Materiales Avanzados; Méxic

Computational molecular characterization of the flavonoid rutin

In this work, we make use of a model chemistry within Density Functional Theory (DFT) recently presented, which is called M05-2X, to calculate the molecular structure of the flavonoid Rutin, as well as to predict the infrared (IR) and ultraviolet (UV-Vis) spectra, the dipole moment and polarizability, the free energy of solvation in different solvents as an indication of solubility, the HOMO and LUMO orbitals, and the chemical reactivity parameters that arise from Conceptual DFT. The calculated values are compared with the available experimental data for this molecule as a means of validation of the used model chemistry

Targeted Deletion of p73 in Mice Reveals Its Role in T Cell Development and Lymphomagenesis

Transcriptional silencing of the p73 gene through methylation has been demonstrated in human leukemias and lymphomas. However, the role of p73 in the malignant process remains to be explored. We show here that p73 acts as a T cell-specific tumor suppressor in a genetically defined mouse model, and that concomitant ablation of p53 and p73 predisposes mice to an increased incidence of thymic lymphomas compared to the loss of p53 alone. Our results demonstrate a causal role for loss of p73 in progression of T cell lymphomas to the stage of aggressive, disseminated disease. We provide evidence that tumorigenesis in mice lacking p53 and p73 proceeds through mechanisms involving altered patterns of gene expression, defects in early T cell development, impaired apoptosis, and the ensuing accumulation of chromosomal aberrations. Collectively, our data imply that tumor suppressive properties of p73 are highly dependent on cellular context, wherein p73 plays a major role in T cell development and neoplasia

Therapeutic Effect of a Novel Oxazolidinone, DA-7867, in BALB/c Mice Infected with Nocardia brasiliensis

Actinomycetoma is an infectious disease of tropical and subtropical regions produced by actinobacteria of the genera Nocardia, Streptomyces, and Actinomadura. Therapeutic alternatives are scarce and include trimethoprim-sulfamethoxazole, diaminodiphenylsulfone, amoxicillin-clavulanate, imipenem, and amikacin. Oxazolidinones are a new class of antimicrobials with a completely different cellular target; the first compound in the market, linezolid, was introduced in the year 2000. It is active against many species of Nocardia and other aerobic actinomycetes; however, the long-term application in human subjects produces side effects including peripheral neuropathy and mielossupression. Therefore, it is important to screen other oxazolidinones with higher activity and less toxicity. In the present work, we tested DA-7867, a new oxazolidinone, in an experimental mouse model. The drug is active in vivo and decreases the production of lesions using only one dose a day in contrast to linezolid, which needs to be injected three times a day. Although it was tested on N. brasiliensis, it can possibly be active (once it is accepted for its use in humans) against Actinomadura spp and Streptomyces spp, which are frequently found in places of Africa and India where actinomycetoma is also an important consult in dermatology