The antioxidant power of eugenol and vitamin C was examined by analyzing the ability of these ligands to bind to the NADPH oxidase protein target and evaluating their bond interactions with critical residues. The results confirm that docked ligands are more stable in the specified active region of 2CDU during a MD simulation of 100 ns and 2CDU protein-ligand interactions with docked ligands showed significant hydrogen bond, hydrophobic, and water bridge formation. Eugenol exhibits hydrogen bond interactions with critical residues in the selective pocket in comparison to vitamin C. Also, eugenol had a similar binding orientation and very considerable stability in the selective pocket of 2CDU with a high binding energy with lipophilic energy. The electrostatic potential maps indicate that for eugenol, the –OH and –OCH3 sites, while that the –OH and –CO functional groups in vitamin C are responsible of the antioxidant activities of these compounds. HAT and SET mechanisms suggest that eugenol may become a better antioxidant than vitamin C.

ABSTRACT SARS-CoV-2 is the pandemic disease-causing agent COVID-19 with high infection rates. Despite the progress made in vaccine development, there is an urgent need for the identification of antiviral compounds that can tackle better the different phases of SARS-CoV-2. The main protease (Mpro or 3CLpro) of SARS-CoV-2 has a crucial role in viral replication and transcription. In this study, an in silico method was executed to elucidate the inhibitory potential of the synthesized 6-tert-octyl and 6-8-ditert-butyl coumarin compounds against the major protease of SARS-CoV-2 by comprehensive molecular docking and density functional theory (DFT), ADMET properties and molecular dynamics simulation approaches. Both compounds shown favorable interactions with the 3CLpro of the virus. From DFT calculations, HOMO-LUMO values and global descriptors indicated promising results for these compounds. Furthermore, molecular dynamics studies revealed that these ligand-receptor complexes remain stable during simulations and both compounds showed considerably high binding affinity to the main SARS-CoV-2 protease. The results of the study suggest that the coumarin compounds 6-tert-octyl and 6-8-ditert-butyl could be considered as promising scaffolds for the development of potential COVID-19 inhibitors after further studies.

Abstract In order to overcome the challenges of discovering new antiprotozoal drugs, we synthesized a new class of hybrids based on S-allylCysteine Ester/Caffeic Acid Amide and evaluated four of them against Trypanosoma cruzi and Plasmodium falciparum. Hybrid 6 exhibited good activity on T. cruzi with an EC50 value of 5.45 µM, whereas hybrid 3 was active over P. falciparum with an EC50 of 18.08 µM. All hybrids displayed a good selectivity index on P. falciparum. Molecular docking computations indicated that several hybrids have good binding affinities towards the protozoa related enzymes (Cruzipain or Falcipain-2) when compared against current inhibitors. In silico studies showed that conjugates 1-3 and 6 fulfilled optimal ADME characteristics, suggesting them as safe alternatives for oral treatment of protozoal infections.

ABSTRACT A new amlodipine-chitosan nanocomposite was built using amlodipine nanoparticles as primary scaffolds by spontaneous emulsification, and its complete elucidation was performed by using several spectrometric techniques. Our results indicate that the amlodipine-chitosan nanocomposite has better solubility than amlodipine at pH 7.4 with a nearly all the drug substance dissolved (97%) by the final time-point measured. The docking study support the existence of intermolecular interactions are established between amlodipine and chitosan.

ABSTRACT In this work, a computational chemical study of Etoricoxib was carried out at the X/6311G(d,p) (where X=B3LYP, M06 and ωB97XD) level of theory, at the gas, aqueous and ethanol phases. Through the chemical reactivity descriptors derived from the DFT, it was possible to find that Etoricoxib structure exhibits a major chemical activity in water and ethanol phases in comparison to the gas phase, which suggests this drug would be more active in biological solvents like in blood, tissues and places where the ciclooxigenasa 2 (COX)-2 is found. In addition, a molecular docking analysis was conducted to study the interaction of Etoricoxib with the COX-2 active site. The results suggest that Etoricoxib interacts with 19 amino acid residues inside the COX-2 active site.

ABSTRACT A set of methylimidazolium-furanchalcone hybrids and 1-alkyl-3-methylimidazolium salts were tested in order to find their antimicrobial activity against five gram positive bacteria, two gram negative bacteria and three fungi. In the series of 1-alkyl-3-methylimidazolium salts, compounds 4 and 7 were the most active compounds against S. mutans and F. oxysporum, respectively (MIC value of 3.0 and 6.7 mM, respectively). In addition, among the hybrid molecules, compound 10 exhibited the highest activity against F. solani (MIC50 = 14.3 mM) followed by hybrid 11 (MIC50 = 14.5 mM), which was also the most active against S. aureus, S. mutans (MIC50 = 14.6, 18.7 mM, respectively). The activity of these hybrids was even better with regard to the lead compounds (furanchalcone, methylimidazole or the mixture). In the structure-activity relationship there was observed higher bioactivity when the alkyl linker had eigth carbon atoms. This was then supported by the in silico study which displayed a strong relationship between the length of the alkyl chain on N and the biological activity. The results highlight the importance of these derivatives (1-alkyl-3-methylimidazolium salts) and hybrids (methylimidazolium-furanchalcone) as potential antimicrobial agents.

Resumen Antecedentes: la Ilex laurina K., planta colombiana cuya infusión presenta actividad antioxidante y antiproliferativa, pertenece al género del té de yerba mate. Objetivo: evaluar las propiedades nutricionales y fisicoquímicas de una infusión de hojas de Ilex laurina K. como potencial materia prima, alimento funcional y sustituyente del convencional té de mate Ilex paraguariensis. Materiales y métodos: análisis por HPLC de fitoquímicos y carbohidratos, solubilidad, medición de minerales por espectrofotometría de absorción atómica y análisis sensorial. Resultados: en la infusión de Ilex laurina K. en comparación con la de Ilex paraguariensis se encontraron mayores concentraciones de ácido clorogénico (429,2±20,2 frente a47,4±1,9 mg/kg), de p-cumárico (47,3±2,4 versus 24,4±0,9 mg/kg), de metilxantinas (1,4-1,8 veces), hierro, cobre y zinc, y similares de ácido cafeico (52,6±18,8 versus 47,4±1,9 mg/L) (p>0,05). Se detectaron ácido ferúlico (21,5±1,6 mg/L) y fructosa (0,4±0,003 g/L), mientras en la de Ilex paraguariensis se encontró glucosa (0,8±0,007 g/L) y mayores concentraciones de magnesio y manganeso (p<0,05). La infusión de Ilex laurina K. fue aceptada por el 64 % de los consumidores, independiente del sexo; así como el color (51 %), olor (47 %), sabor (42 %) y dulzor (47 %). Conclusiones: la infusión de Ilex laurina K. además de tener buena aceptación contiene mayor cantidad de compuestos fenólicos, metilxantinas, hierro, cobre, zinc y fructosa que la de Ilex paraguariensis; y menor aporte de glucosa, magnesio y manganeso.

Abstract Background: Ilex laurina K., a Colombian plant whose infusion presents antioxidant and antiproliferative properties, belongs to a species of Yerba Mate tea. Objective: Evaluate the nutritional and physiochemical properties of an infusion using Ilex laurina K. leaves as a potential raw material, functional food and substitute for the conventional Ilex paraguariensis tea. Objective: To evaluate the nutritional and physiochemical properties of an infusion using Ilex laurina K. leaves as a potential raw material, functional food and substitute for the conventional Ilex paraguariensis tea. Materials and Methods: Phytochemicals and carbohydrates by HPLC analysis, solubility, mineral measurement using atomic absorption spectrophotometry, and sensorial analysis. Results: The Ilex laurina K. infusión compared with Ilex paraguariensis infusion found higher concentrations of chlorogenic acid (429.2 ± 20.2 versus 47.4 ± 1.9 mg / kg), p-coumaric (47.3 ± 2.4 versus 24.4 ± 0.9 mg / kg), xanthines (1.4-1.8 times), iron, copper, zinc, and the likes of caffeic acid (52.6 ± 18.8 versus 47.4 ± 1.9 mg / L) (p> 0.05). Ferulic acid (21.5 ± 1.6 mg / L) and fructose (0.4 ± 0.003 g / L) were detected, while glucose (0.8 ± 0.007 g / L) and higher concentrations of magnesium and manganese (p<0.05) we found in the Ilex paraguariensis. Ilex laurina K. infusion was accepted by 64% of consumers, regardless of gender; and respective acceptability of the following characteristics: color (51%), smell (47%), flavor (42%) and sweetness (47%). Conclusions: Ilex laurina K. infusion is well accepted by consumers, and contains a higher concentration of phenol compounds, xanthines, iron, copper, zinc and fructose than Ilex paraguariensis infusion, and contributes less glucose, magnesium and manganese.

Resumen Los geles poliméricos tienen un rango amplio de aplicaciones biomédicas incluyendo su uso para el crecimiento de tejidos, la liberación controlada de fármacos, la inmovilización de enzimas, entre muchas otras. Debido a la capacidad que tienen los geles para almacenar agua en su interior y a la conducción iónica que se puede generar a través de grupos funcionales ionizables, estos materiales pueden llegar a tener aplicaciones en el diagnóstico clínico y la electroterapia. En la presente investigación se prepararon geles conductores a base de quitosano, el cual es un polímero biodegradable y biocompatible, usando glutaraldehído como agente entrecruzante. Los geles de quitosano se caracterizaron por espectroscopia infrarroja con transformada de Fourier (FTIR) y se determinaron además sus valores de viscosidad (μ), conductividad eléctrica (κ) y pH. Estas propiedades variaron conforme se modificó el grado de entrecruzamiento. Una de las muestras con valores comparables con los geles de formulación comercial presentó una viscosidad absoluta de 365x103 cP, una conductividad iónica de 0.2140 Sm-1 y un pH de 3.5, valores prometedores para su aplicación en geles comerciales con aplicaciones biomédicas.

Abstract The polymeric gels have a wide range of biomedical applications including their use for tissue growth, controlled drug release, enzyme immobilization, among others. Due to the ability of the gels to store water inside and the ionic conductivity that could be generated through ionizable functional groups, these materials may have applications in clinical diagnosis and in electro-therapy. In the present research, conductive gels based on chitosan (a biodegradable and biocompatible polymer) were prepared using glutaraldehyde as crosslinking agent. Chitosan gels were characterized by infrared spectroscopy with Fourier transform (FTIR) and it was also determined the values for their viscosity (μ), electric conductivity (κ) and pH. These properties vary as the crosslinking degree changed. One of the samples with comparable values to those of the commercial gels presented an absolute viscosity of 365x103 cP, ionic conductivity of 0.2140 Sm-1 and pH of 3.5, which are promising values for their use in commercial gels with biomedical applications.

This report describes a simple, inexpensive and highly effective instructional model based on the use of a tablet device to enable the real-time projection of the instructor's digitally handwritten annotations to teach chemistry in undergraduate courses. The projection of digital handwriting allows the instructor to build, present and adapt the class contents in a dynamic fashion and to save anything that is annotated or displayed on the screen for subsequent sharing with students after each session. This method avoids the loss of continuity and information that often occurs when instructors switch between electronic slides and white/chalk board during lessons. Students acknowledged that this methodology allows them to follow the instructor's cognitive process and the progressive development of contents during lectures as the most valuable aspect of the implemented instructional model.

Introducción: El remifentanilo presenta un perfil farmacológico atractivo para definirse como analgesia obstétrica, dada la necesidad de una técnica de empleo masivo, con similares beneficios y satisfacción que la analgesia epidural. Objetivo: Evaluar la eficacia, la equivalencia y la seguridad del remifentanilo vs. analgesia epidural en analgesia obstétrica. Métodos: Revisión sistemática y meta-análisis de experimentos clínicos siguiendo la metodología Cochrane. Resultados: No hallamos equivalencia con respecto a analgesia epidural, pero sí eficacia en el grupo de remifentanilo a diferentes horas de evaluación. La incidencia de efectos adversos fue similar en ambos grupos, salvo para las náuseas. Conclusiones: El remifentanilo puede no ser equivalente a la analgesia epidural, pero podría disminuir la intensidad del dolor consonante con los niveles de satisfacción de cada artículo.

Introduction: Remifentanil has an attractive pharmacological profile for use in obstetric analgesia as a technique for mass application, with similar benefits and satisfaction as epidural analgesia. Objective: To assess the efficacy, equivalence and safety of remifentanil vs. epidural analgesia in obstetrics. Methods: Systematic review and meta-analysis of clinical trials using the Cochrane methodology. Results: No equivalence was found in relation to epidural analgesia; however, efficacy was found in the remifentanil group at different time points during the evaluation. The incidence of adverse effects was similar in the two groups, except for nausea. Conclusions: Remifentanil is not equivalent to epidural analgesia but could certainly decrease the intensity of pain.

A propósito del caso de un paciente de 7 meses de vida remitido desde Yopal a la ciudad de Bogotá, se revisa el tema de la linfagiectasia intestinal. Esta es una rara enfermedad que involucra los vasos linfáticos intestinales, y origina hipoproteinemia, edemas, ascitis y enteropatía perdedora de proteínas

This is the case report of a 7 month old child from Yopal with intestinal lymphangiectasia who was sent to Bogota. We also review the issue of intestinal lymphangiectasia, a rare disease involving intestinal lymphatic vessels which caused hypoproteinemia, edema, ascites and protein-losing enteropathy

Introduction: leishmaniasis is the protozoal disease with the highest morbidity and mortality worldwide. The medications used to treat it have serious drawbacks, among which are their high toxicity and severe side effects. On the other hand, production of free radicals due to oxidative stress results in the oxidation of lipids, proteins, DNA and enzymes responsible for cell tissue damage. Some species of the family Piperaceae present a broad spectrum of biological activities, inviting exploration of the antioxidant and antiprotozoal properties of members of the genus Piper as an alternative in the search for new drugs against leishmaniasis and new natural antioxidants. Objective: evaluate the leishmanicidal, cytotoxic and antioxidant activity of alcoholic and non-alcoholic extracts of Piper daniel-gonzalezii Trel. Methods: drying of the plant material (stems and leaves) was followed by extraction by percolation with ethanol. The solution thus obtained was concentrated under reduced pressure, and the crude leaf extract was subjected to partition column chromatography with solvents of varying polarity, such as hexane, dichloromethane and ethyl acetate. Leishmanicidal activity in axenic and intracellular amastigotes was evaluated for each fraction and ethanolic extract. An evaluation was conducted of cytotoxicity in U-937 cells and of antioxidant capacity by the FRAP (ferric reducing ability of plasma) method. Results: the fraction obtained by percolation with hexane (degreasing fraction) and the ethanolic stem extract were the most active against intracellular amastigotes of Leishmania panamensis, a fact that turns them into promising fractions in the search for new compounds with leishmanicidal activity. The two extracts and all the fractions, except for the degreasing fraction, exhibited a high reducing capacity. These fractions, particularly the ethyl acetate fraction, are therefore considered to be potential sources of antioxidant substances. Conclusions: results show that Piper daniel-gonzalezii has both leishmanicidal and reducing properties, and thus great potential either as a source of compounds for developing new therapeutic alternatives against leishmaniasis, or as a natural source of antioxidants with great potential for use in the pharmaceutical and food industries.

Introducción: la leishmaniasis es la enfermedad protozoaria responsable de la mayor morbilidad y mortalidad en la población mundial. Los medicamentos utilizados para su tratamiento presentan serios problemas, entre estos la alta toxicidad y los efectos secundarios severos. Por otro lado, la producción de radicales libres debido al estrés oxidativo ocasiona la oxidación de lípidos, proteínas, DNA y enzimas que son responsables del daño del tejido celular. Algunas especies de la familia Piperaceae presentan un amplio espectro de actividades biológicas, lo cual incita a la exploración de la propiedad antioxidante y antiprotozoaria en miembros del género Piper, como una alternativa en la búsqueda de nuevos medicamentos contra la leishmaniasis y de nuevos antioxidantes naturales. Objetivo: evaluar la actividad leishmanicida, citotóxica y antioxidante de extractos alcohólicos y no alcohólicos de Piper daniel-gonzalezii Trel. Métodos: después de secado el material vegetal (tallos y hojas), se realizó un proceso de extracción por percolación con etanol. La solución obtenida se concentró a presión reducida y con el extracto crudo de las hojas se hizo la partición por cromatografía en columna, con solventes de diferente polaridad como hexano, diclorometano y acetato de etilo. Se evaluó la actividad leishmanicida en amastigotes axénicos e intracelulares para cada fracción y cada extracto etanólico. Se evaluó la citotoxicidad en células U-937 y la capacidad antioxidante mediante el método FRAP (ferric reducing ability of plasma). Resultados: la fracción obtenida por percolación con hexano (fracción de desengrase) y el extracto etanólico de los tallos resultaron los más activos contra amastigotes intracelulares de Leishmania panamensis, lo cual las hace fracciones promisorias en la búsqueda de nuevos compuestos con actividad leishmanicida. Los dos extractos y todas las fracciones, con excepción de la fracción de desengrase, mostraron una alta capacidad reductora, por lo tanto, estas fracciones, principalmente la de acetato de etilo, se consideran como potenciales fuentes de sustancias antioxidantes. Conclusiones: los resultados muestran que Piper daniel-gonzalezii presenta propiedades tanto leishmanicida como reductora, por lo cual tiene un alto potencial como fuente de compuestos para el desarrollo de nuevas alternativas terapéuticas contra la leishmaniasis, o como una fuente natural de antioxidantes con un alto uso potencial en la industria farmacéutica y de alimentos.

Bis-alkylquinolines 1-6 were synthetized via Williamson reaction between 8-hydroxyquinaldine with different É, ù-dihaloalkanes. Structures of all the products were elucidated by spectroscopic analysis. Cytotoxic and antileishmanial activities of synthesized compounds were determinated on U-937 cells and L. (V) panamensis amastigotes, respectively. Compound 5, 1,9-bis[(2-methylquinolin-8-yl)oxy]nonane, was the most selective against axenic and intracellular amastigotes (EC50 = 11.3 and 22.6, ìg/mL), with selectivity indices greater than 17.7 and 8.8, respectively; which makes this compound promising for the developing of new leishmanicidal drugs.

Introducción. Los estudios epidemiológicos indican que la obesidad está asociada en el 25 al 30 % con varios tipos de cáncer. Objetivo. Evaluar la frecuencia de aberraciones cromosómicas en linfocitos de mujeres posmenopáusicas obesas y no obesas, mediante la prueba de reto celular (challenge assay) como biomarcador de inestabilidad genómica. Materiales y métodos. Cuarenta mujeres posmenopáusicas fueron incluidas en el estudio (20 obesas y 20 no obesas). Los grupos fueron pareados según edad (± 5 años) y procedencia. Después de la firma voluntaria del consentimiento informado, las mujeres fueron entrevistadas y se les tomó una muestra de 5 ml de sangre periférica. Se establecieron cultivos de linfocitos con tratamiento con mitomicina C y sin él (prueba de reto celular) y, posteriormente, se registró la frecuencia de aberraciones cromosómicas para cada grupo y tratamiento. Resultados. En general, las mujeres obesas presentaron una mayor frecuencia de aberraciones cromosómicas en comparación con las no obesas. Después de exponer los cultivos celulares a mitomicina C, las mujeres obesas presentaron un incremento en el número de aberraciones cromosómicas totales en comparación con las no obesas (3,74±0,63 Vs. 2,70±0,61; p=0,001). Conclusiones. La mayor frecuencia de aberraciones cromosómicas en los linfocitos de mujeres posmenopáusicas obesas que en no obesas, sugiere diferencias en la capacidad de reparación del ADN, lo cual podría explicar la asociación entre la inestabilidad genómica y la mayor incidencia de cáncer en esta población.

Introduction. Epidemiological studies indicate that obesity is associated with an increased risk of 20-25% with several types of cancer. Objective. The frequency of chromosome aberrations was evaluated in lymphocytes from postmenopausal obese and non-obese women. Materials and methods. Twenty obese and 20 non-obese women, all post-menopause, were recruited. The groups were matched according to age (± 5 years) and place of origin. After signing the consent form, women were interviewed using a structured questionnaire, and a blood sample (5 ml) was drawn into vacutainer tubes. From each sample, lymphocyte cell cultures were established with and without mitomycin C (challenge assay). Afterwards, the frequency of chromosome aberrations were recorded for each group and treatment. Data were analyzed using the statistical program SPSS, v. 14.0. Results. Obese women had a higher frequency of chromosome aberrations when compared with non-obese women. After exposing the cell cultures to mitomycin C, obese women presented an increase in the number of total chromosome aberrations in comparison to non-obese women (3.7± 0.6 vs. 2.70±0.6; p=0.001). Conclusions. The higher frequency of chromosome aberrations in lymphocytes from postmenopausal obese women compared to non-obese women suggested differences in the DNA repair capacity. This may indicate an association between genomic instability and the higher incidence of cancer in this population.