Soy isoflavones have been reported as endocrine disruptors due to their ability to modulate the activity of estrogen receptors (ERs) in mammals; however, its ability to modulate other metabolic pathways is not entirely clear, which makes it necessary to identify new pharmacological targets that interact with these compounds present in soybean. In this work, a virtual screening was executed to identify potential targets of nine soy isoflavones, employing human proteins target from PharmMapper. The best 25 fit scores were selected and prepared for AutoDock Vina docking protocols. The results suggest that equol, daidzein and biochanin A, have the potential to interact with targets such as phenylethanolamine N-methyltransferase, sex hormone-binding globulin and vitamin D3 receptor, respectively. The validations of docking protocols showed good pose reproducibility (root-mean-square deviation (RMSD) ranged 0.001-3.854 Å) and a modest correlation between binding affinities and agonist concentration, AC50 (correlation coefficient (R) = 0.643, p < 0.001). Protein interaction network revealed that predicted targets for soy isoflavones are involved in different pathways, including neurotransmission, metabolism, and cancer remarking the need of a better understanding of the effects of these compounds on human health.

ABSTRACT Human activities have increased mercury (Hg) contamination of terrestrial environments, especially gold mining areas. The aim of this study was to evaluate total Hg concentrations (T-Hg) in surface soil samples of San Martín de Loba, south of Bolívar (Colombia), to determine their Hg contamination level. For that purpose, 202 surface soil samples were collected. T-Hg levels were measured by electrothermal atomization and atomic absorption spectroscopy. The T-Hg surface soil concentrations ranged between 0.002 and 23.83 μg/g, with a median value of 3.40 ± 0.36 μg/g, which is slightly higher than the international Hg soil levels. The geoaccumulation index (Igeo) for soils reached values greater than 5, indicating extreme pollution (Class 6) in 17 % of samples, while 70 % was Class 5 (strongly to extremely polluted). This study also provides a risk map to evaluate potential negative repercussions. In conclusion, the municipality of San Martín de Loba can be considered as a strongly polluted area with high Hg content. Technology used to extract gold through amalgamation processes causes a high degree of Hg pollution around this gold mining area. Therefore, alternative extraction methods should be considered to reduce Hg levels that can be released into the environment and affect human health.

RESUMEN Las actividades humanas han aumentado la contaminación por mercurio (Hg) en los ambientes terrestres, especialmente en áreas de minería de oro. El objetivo de este estudio fue evaluar las concentraciones de mercurio total (Hg-t) en muestras de suelo superficial de San Martin de Loba, sur de Bolívar (Colombia), así como determinar el nivel de contaminación en el suelo. Un total de 202 muestras de suelo superficial fueron colectadas en San Martín de Loba. Los niveles de Hg-t fueron medidos por atomización electrotérmica y espectroscopia de absorción atómica. Las concentraciones de Hg-t variaron de 0.002 a 23.83 μg/g, con un valor medio de 3.40 ± 0.36 μg/g, el cual es ligeramente más alto que para el Hg en suelo a nivel mundial. El índice de geo-acumulación (Igeo) para suelo alcanzó valores superiores a 5, indicando una contaminación extrema (Clase 6) en el 17 % de las muestras, mientras que el 70 % fueron Clase 5 (fuertemente a extremadamente contaminado). Este estudio también ofrece un mapa de riesgos para evaluar las posibles repercusiones negativas. En conclusión, el municipio de San Martín de Loba puede considerarse una zona fuertemente contaminada con alto contenido de Hg. La tecnología utilizada para extraer oro a lo largo de los procesos de amalgamación provoca un alto grado de contaminación por Hg en torno a esta área de minería de oro. Por lo tanto, deben considerarse métodos alternativos de extracción para reducir los niveles de Hg que pueden liberarse al ambiente y afectar la salud humana.

Resumen El objetivo de este trabajo fue destacar la importancia económica del aprovechamiento óptimo de los productos y subproductos de la palma aceitera. En Colombia este cultivo en etapa productiva puede generar anualmente en promedio 3,14 t de aceite, y hasta 21,68 t de residuos sólidos y líquidos por hectárea. Estos datos permiten estimar que para las 450 131 ha presentes en Colombia en 2014, se produjeron más de nueve millones de toneladas de residuos sólidos y líquidos; la biomasa fue empleada principalmente para la generación de energía y vapor, liberando el contenido de carbono nuevamente al ambiente. Estos residuos poseen un gran potencial en muchas industrias, algunas por desarrollar, por lo que, es de especial importancia intentar maximizar el uso de los residuos para generar beneficios económicos y ambientales. Ejemplo de ello es la torta de palmiste, con un potencial nutricional en la alimentación animal, la fibra en la industria de biocompuestos, la biomasa y el estípite en la industria maderera, el glicerol, el biodiesel y los efluentes líquidos en la industria química y biotecnológica. El aprovechamiento de estas materias primas puede ayudar a establecer un balance positivo en el cultivo de esta especie.

Abstract The objective of this research was to highlight the economic importance of the optimal use of products and byproducts of oil palm. In Colombia, productive crops per hectare can generate, over one year, an average of 3.14 tons of oil, and up to 21.68 t of solid and liquid waste when the plant is on a productive stage. These data allowed the researcher to estimate that more than nine million of t of solid and liquid waste was produced from the 450 131 ha present in 2014, in Colombia; the produced biomass was used to generate energy and steam, releasing carbon dioxide back again into the environment. These residues have great potential in many industries, some to be developed, therefore, it is of special importance to try to maximize the use of waste produced by oil palm production, to generate economic and environmental benefits. An example of this is the palm kernel cake, with a nutritional potential in animal feed, fiber in the biocompound industry, biomass and stipe in the timber industry, glycerol, biodiesel, and liquid effluents in the chemical and biotechnological industry. The use of these raw materials may help to establish a positive balance in the cultivation of this species of oil palm in the country.

RESUMO O contato com o praguicida diclorodifeniltricloroetano (p, p'-DDT) pode ser a causa de vários efeitos nocivos sobre os seres humanos, animais silvestres e o meio ambiente. Sabe-se de sua característica de bioacumulação, ser altamente persistente no meio ambiente, lipofílico, resistente à degradação e lentamente liberado na corrente sanguínea. Existe uma evidência crescente de que a exposição ao DDT pode ser ligada a Diabetes mellitus tipo 2. Os indivíduos expostos a níveis elevados de DDT e seu metabólito apresentam maior prevalência de diabetes e resistência à insulina. A fim de obter informações sobre essas possíveis relações, camundongos fêmeas de oito semanas de idade foram divididos em três grupos (n = 10 por grupo): Grupo 1 recebeu um veículo de óleo de gergelim via i.p.; os Grupos 2 e 3 receberam, via i.p., 50 e 100 µg/g de p, p'-DDT, respectivamente, dissolvidos em óleo de gergelim. Todos os grupos foram tratados uma vez ao dia durante quatro dias. Além da análise de PCR em Tempo Real de vários genes, os parâmetros bioquímicos e alterações histopatológicas também foram medidos. A expressão gênica do mRNA dos genes NQO1, HMOX1, NR1I3 e NR3C1 foi maior nos animais expostos ao DDT, em comparação ao grupo controle, enquanto a expressão gênica do SREBP1 diminuiu na concentração de 100 µg/g. Os genes MTTP e FABP5 envolvidos na regulação do fluxo de ácidos graxos, embora não estudados quanto à exposição ao DDT, também podem funcionar como biomarcadores de resposta cruzada entre essas vias de sinalização. Esses resultados sugerem que, além de dados epidemiológicos, há cada vez mais evidências moleculares de que o DDT poderia, de fato, imitar diferentes processos que envolvem as rotas de diabetes e de resistência à insulina.

ABSTRACT Contact with the pesticide dichlorodiphenyltrichloroethane (p,p′-DDT) can be the cause of various harmful effects in humans, wildlife, and the environment. This pesticide is known to be persistent, lipophilic, resistant to degradation, and bioaccumulive in the environment and to be slowly released into bloodstream. Growing evidence shows that exposure to DDT is linked to type 2 diabetes mellitus. Individuals exposed to elevated levels of DDT and its metabolite have an increased prevalence of diabetes and insulin resistance. To evaluate these possible relationships, experiments were performed on eight-week-old female mice, divided into three groups (n = 10 per group): Group 1 received a vehicle-control intraperitoneal (i.p.) injection of sesame oil; Groups 2 and 3 received an i.p. dose of 50 and 100 µg/g p,p′-DDT respectively, dissolved in sesame oil. All groups were treated once daily for four days. Real-time PCR analysis of several genes was undertaken. Additionally, biochemical parameters and histopathological changes were measured. NQO1, HMOX1, NR1I3 and NR3C1 were up-regulated in DDT-exposed animals compared to the vehicle control group, while only SREBP1 was down-regulated in the 100 µg/g group. MTTP and FABP5, not previously reported for DDT exposure, but involved in regulation of fatty acid fluxes, could also function as biomarkers cross-talking between these signaling pathways. These results suggest that beyond epidemiological data, there is increasing molecular evidence that DDT may mimic different processes involved in diabetes and insulin resistance pathways.

Os materiais plásticos são amplamente usados na vida quotidiana. Eles contêm uma grande variedade de compostos de baixa massa molecular, incluindo os resíduos monoméricos e oligoméricos de polimerização, relacionados com resíduos de solventes químicos, e diferentes aditivos. Atualmente, os produtos de poliestireno expandido (EPS) são empregados como recipientes para alimentos. Assim, o objetivo deste estudo foi identificar os compostos orgânicos voláteis liberados por objetos utilizados diretamente em contato com alimentos disponíveis em Cartagena, Colômbia. Produtos baseados em EPS tais como pratos, recipientes para alimentos e sopa foram submetidos a diferentes temperaturas de aquecimento e as substâncias químicas liberadas foram capturadas empregando-se a técnica de microextração em fase sólida, seguida de dessorção térmica e análise por cromatografia a gás/espectrometria de massa. Os resultados revelaram a presença de pelo menos 30 compostos diferentes relacionados aos produtos de EPS examinados, sendo o benzaldeído, estireno, etilbenzeno e tetradecano os mais frequentemente encontrados. A liberação dessas moléculas é dependente da temperatura a que o material é submetido. Portanto, para proteger a saúde humana, diminuindo a exposição a estes agentes químicos, é aconselhável regular o uso de produtos a base de EPS que poderão ser submetidos a aquecimento.

Plastic materials are widely used in daily life. They contain a wide range of compounds with low molecular mass, including monomeric and oligomeric residues of polymerization, solvent-related chemicals residues, and various additives. Plastic products made of expanded polystyrene (EPS) are currently employed as food containers. This study therefore sought to identify volatile organic compounds released by EPS from food packages and utensils used in Cartagena, Colombia. EPS-based plates, food and soup containers were subjected to various temperatures and released chemicals captured by solid phase microextraction, followed by on-column thermal desorption and gas chromatography/mass spectrometry analysis. The results revealed the presence of at least 30 different compounds in the EPS-based products examined; the most frequently found were benzaldehyde, styrene, ethylbenzene and tetradecane. The release of these molecules was temperature-dependent. It is therefore advisable to regulate the use of EPS products which may be subjected to heating in order to protect human health by decreasing the exposure to these chemicals.

Many Gram-negative pathogens have the ability to produce N-acylhomoserine lactones (AHLs) as signal molecules for quorum sensing (QS). This cell-cell communication system allows them to coordinate gene expression and regulate virulence. Strategies to inhibit QS are promising for the control of infectious diseases or antibiotic resistant bacterial pathogens. The aim of the present study was to evaluate the anti-quorum sensing (anti-QS) and antibacterial potential of five essential oils isolated from Lippia alba on the Tn-5 mutant of Chromobacterium violaceum CV026, and on the growth of the gram-positive bacteria S. aureus ATCC 25923. The anti-QS activity was detected through the inhibition of the QS-controlled violacein pigment production by the sensor bacteria. Results showed that two essential oils from L. alba, one containing the greatest geranial:neral and the other the highest limonene:carvone concentrations, were the most effective QS inhibitors. Both oils also had small effects on cell growth. Moreover, the geranial/neral chemotype oil also produced the maximum zone of growth inhibition against S. aureus ATCC 25923. These data suggest essential oils from L. alba have promising properties as QS modulators, and present antibacterial activity on S. aureus.

Biochemical processes involving insulin and its receptor are responsible for regulating carbohydrate and fat metabolism. Disruption of these signaling pathways could lead to obesity, insulin resistance and diabetes, among other health problems. Diabetes has a global impact and its high prevalence has been associated with genetic and environmental factors. Recently, there has been a strong interest in establishing the relationship between type II diabetes and exposure to environmental contaminants, particularly persistent organic pollutants (POPs). This association has is based on epidemiological evidence and results from in vitro and in vivo experiments. In this review, the authors present some of the epidemiological aspects of diabetes, the biochemical pathways involved in insulin action, and how these environmental toxicants have impacted on population, through diverse mechanisms, to produce this disease. While several authors consider that the etiology of diabetes has a very important component derived from exposure to environmental pollutants, it is clear that there is still a substantial amount of work to develop in order to identify cause-effect relationships and the mechanisms involved.

Los procesos bioquímicos que involucran la insulina y su receptor son los responsables de regular el metabolismo de carbohidratos y grasas. La alteración de estas vías de señalización puede conllevar a obesidad, resistencia a la insulina y diabetes, entre otros problemas de salud. La diabetes impacta a nivel global y su alta prevalencia ha sido asociada con factores genéticos y ambientales. Recientemente ha surgido un amplio interés por establecer la relación existente entre la diabetes tipo 2 y la exposición a contaminantes ambientales, en especial los compuestos orgánicos persistentes (COPs). Esta asociación está basada en evidencia epidemiológica y resultados de experimentos in vitro e in vivo. En esta revisión los autores presentan algunos de los aspectos epidemiológicos de la diabetes, las rutas bioquímicas que participan en la acción de la insulina, y como estos tóxicos ambientales han impactado sobre la población, a través de diversos mecanismos, para producir esta enfermedad. Si bien algunos autores consideran que la etiología de la diabetes tiene un componente importante derivado de la exposición a contaminantes ambientales, es claro que aún falta mucho por desarrollar para identificar verdaderas relaciones causa-efecto y los mecanismos involucrados.

Mercury (Hg) is a heavy metal, considered a highly toxic pollutant. In its elemental state is volatile, making it easy to transport over long distances through the atmosphere, so that environmental pollution caused by it is a serious problem worldwide. Activities such as gold mining, where metallic Hg is used, have contributed with its global distribution, affecting ecosystems and human health. The aim of this study was to determine the levels of total mercury (T-Hg) in air in gold mining areas in Southern Bolivar, particularly in the mining district of San Martín de Loba, in the municipalities of San Martín de Loba and Barranco de Loba (Mina Santa Cruz), Colombia. In situ analyses were performed by atomic absorption spectroscopy, using a portable RA-915+ Zeeman mercury analyzer. In Mina Santa Cruz, one of the most important gold mines in Colombia, concentrations of Hg in air ranged between 163.7 ± 6.6 and 40 455 ± 2154 ng/m³, while in the urban area of San Martin de Loba varied from 223.6 ± 20.8 to 27 140 ± 212.5 ng/m³. In those places where an amalgam burning process was taking place at the time of the measurements, Hg concentrations reached values of 40 455 ± 2154 ng/m³. These data imply a severe occupational exposure to Hg for operators and citizens living in cities located near mines. Therefore, it is important to regulate and control the use of Hg in gold mining, avoiding a chronic impact of the metal on the health of people and the environment.

El mercurio (Hg) es un metal pesado, considerado un contaminante altamente tóxico. En su estado elemental es volátil, lo cual facilita su transporte a largas distancias a través de la atmósfera, por lo que la contaminación ambiental causada por el mismo representa un grave problema a nivel mundial. Actividades como la minería de oro, en donde es empleado el Hg metálico, han contribuido con su distribución global, afectando los ecosistemas y la salud del hombre. El objetivo de este estudio fue determinar los niveles de mercurio total (Hg-t) en aire en zonas de minería aurífera del sur de Bolívar, en particular en el Distrito Minero de San Martín de Loba, en los municipios de San Martín de Loba y Barranco de Loba (Mina Santa Cruz), Colombia. El análisis in situ fue realizado por espectroscopía de absorción atómica, empleando un analizador portátil de mercurio RA 915+. En Mina Santa Cruz, uno de los asentamientos mineros más importante de Colombia, los niveles de Hg-t en aire variaron entre 163.7 ± 6.6 y 40 455 ± 2154 ng/m³, mientras que en la cabecera municipal de San Martín de Loba oscilaron entre 223.6 ± 20.8 y 27 140 ± 212.5 ng/m³. En aquellos sitios en los que hubo proceso de quema de amalgama al momento de las mediciones, las concentraciones de Hg alcanzaron valores de 40 455 ± 2154 ng/m³. Estos datos implican una exposición ocupacional severa al Hg para los operadores, y ambiental para los ciudadanos que habitan en poblaciones cercanas a las minas. En consecuencia, es de importancia regular y controlar el uso del Hg en la minería del oro, evitando un impacto crónico del metal sobre la salud de las personas y el ambiente.

Introduction: quinones are biological molecules widely distributed on the nature. Recently the group of natural products of the University of Cartagena (Colombia) obtained by extraction of plants of genus tabebuia and by chemistry synthesis an important number of these compounds. However with the purpose of made more detailed studies about the biological activity and structural type reported for these compounds, (naphtoquinone and furanonaphtoquinone linear o angular) reviewed in several database. Objective: search information that allows us to know 1) The compounds were already registered 2) Biological activity and bioassay performed to these molecules, in vivo, in vitro and in silico. Methods: this research was developed using a design of review than involved the edition of molecules by a graphic interface of server (PUBCHEM CHEMIDPLUS ADVANCE, CHEBI) and supplementary data search in PUBMED database. The most relevant data about biological activity was related with chemical structure of the synthesized compounds and their analogues obtained from databases. Results: the compounds tested on the database, 24 were already on PUBCHEM database, 12 molecules show reports of biological activity on the databases. Founding that bigger number of bioassays was reported with furanonaphtoquinones, followed by naphtoquinones. Conclusion: the cytotoxic and anticancer activity in cell lines of different type, represent the most of performed bioassay.

Introducción: las quinonas son moléculas biológicas ampliamente distribuidas en la naturaleza. Recientemente el grupo de investigación de productos naturales, de la Universidad de Cartagena; obtuvo por extracción de plantas del género tabebuia y por síntesis química un número importante de estos compuestos. Sin embargo, con el fin de seguir profundizando en los estudios de sus actividades y su relación con el tipo de estructura lineal o angular se realizó una revisión en varias bases de datos. Objetivo: buscar información que permitiera conocer si los compuestos obtenidos se encontraban reportados; así como también la actividad biológica y los bioensayos realizados a estas moléculas in vivo, in vitro e in silico. Métodos: esta investigación fue desarrollada con el uso de un diseño que aplicó la edición de moléculas, mediante la interfaz gráfica de servidores (PUBCHEM CHEMIDPLUS ADVANCE, CHEBI) y una búsqueda de datos complementarios en la base de datos PUBMED. Los datos de la actividad biológica más relevantes fueron relacionados con la estructura química de los compuestos sintetizados y de los análogos suministrados por PUBMED. Resultados: de los compuestos hallados en las bases de datos, 24 presentaron código en la base de datos PUBCHEM, 12 mostraron reportes de actividad biológica en las bases de datos, y se encontró que el mayor número de bioensayos fue reportado con furanonaftoquinonas, seguido por naftoquinonas. Conclusiones: la actividad citotóxica y anticancerígena en diferentes líneas celulares, representa el mayor número de bioensayos realizados a estos compuestos.

Objetivo: Describir el uso de insecticidas químicos a través de la historia como la principal herramienta contra Aedes aegypti, un mosquito vector del virus del dengue. Métodos: Una búsqueda en minería de textos fue realizada en bases de datos como PubMedy Science Direct, utilizando las palabras clave “Aedes aegypti”, en combinación con “insecticidas”, “resistencia”, “organoclorados”, “organofosforados”,“carbamatos” y “piretroides”.Resultados afines con la información histórica relacionada con el control químico del mosquito Aedes aegypti, en particular las que contienen datos sobre la resistencia a insecticidas de esta especie, fueron examinados y analizados. Resultados: Diferentes grupos químicos han sido desarrollados para el control de A. aegypti, siendo los más utilizados organoclorados, organofosforados, carbamatos y piretroides. En general, la tendencia ha sido la de sustituir un pesticida particular, para el que ha sido detectado resistencia, por uno nuevo, mosquito-sensible, y con evidencia de efectos perjudiciales derivados de su uso. La propagación de la resistencia se ha registrado en varios países de América, Asia y África. Dos mecanismos han sido altamente referenciados de ser responsable de la resistencia, el aumento de actividad de las enzimas de desintoxicación, y los cambios estructurales en el sitio de destino de los insecticidas, en su mayoría dentro del sistema nervioso central. Conclusión: El uso excesivo de insecticidas químicos y la falta de control de dosificación han dado lugar a una resistencia generalizada en Aedes aegypti, y alternativas químicas “más seguras” no están disponibles para el control de vectores en diferentes países, afectando la salud humana.

Objective: To describe the use of chemical insecticides throughout history as the main tool to fight against Aedes aegypti, a vector of dengue virus. Methods: A text mining approach was conducted on databases, such as PUBMED and SCIENCE DIRECT, using the keywords “Aedes aegypti”, combined with the words “insecticides”, “resistance”, “organochlorines”, “organophosphates”, “carbamates” and “pyrethroids”. Results related to historical information dealing with the chemical control of Aedes aegypti, in particular those containing data on insecticide resistance for this species, were scrutinized and analyzed. Results: Different chemical groups have been utilized to control A. aegypti, including organochlorine, organophosphate, carbamate and pyrethroid insecticides. In general, the tendency has been to replace a particular pesticide, for which resistance had been detected, for a new one, mosquito-sensitive, and with little evidence of deleterious effects derived from its use. The spread of resistance has been registered in several countries of America, Asia and Africa. Two mechanisms have been highly cited to be responsible for the resistance; the increase activity of detoxifying enzymes, and structural changes in the insecticide target site, mostly within the central nervous system. Conclusion: Excessive use of chemical insecticides and the lack of dosing control have led to widespread resistance in A. aegypti, as no “safer” alternative chemical options are available for vector control in different countries, impacting human health.

DDT (1,1,1-tricloro-2 ,2-bis (4-clorofenil) etano) tem sido associado ao diabetes tipo 2. Dessa forma, uma triagem virtual foi realizada para detectar possíveis novos alvos para o DDT e seus derivados na sinalização da insulina. As estruturas dos compostos foram otimizadas por mecânica molecular e posteriormente por teoria do funcional da densidade (DFT), e as estruturas proteicas foram obtidas a partir do banco de dados Protein Data Bank (PDB). O docking entre as 59 proteínas envolvidas na via de sinalização da insulina, de acordo com o levantamento de dados no PubMed, e as moléculas derivadas do DDT como ligantes foi realizado com o programa AutoDock Vina. As interações resíduo-ligante foram verificadas com o programa LigandScout 2.0. A maior afinidade de ligação foi encontrada para o complexo AKT-1 (PDB_ID: 3cqu)/p,p'-DDE. Outras proteínas com boa afinidade para derivados do DDT foram eIF4E (PDB_ID: 1wkw) e PKA (PDB_ID: 2qcs). Estes dados mostram a plausibilidade teórica de que o DDT e produtos químicos relacionados podem interferir na sinalização envolvendo essas proteínas. Embora os mecanismos bioquímicos ainda sejam incertos, a prevalência de diabetes em indivíduos expostos ao DDT pode ser influenciada pela ligação desses compostos a proteínas envolvidas na via da insulina.

DDT (1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane) has been linked to type 2 diabetes. Accordingly, a virtual screening was used to detect possible new targets for DDT and its derivatives in the insulin signaling. Compound structures were optimized by molecular mechanics and then by density functional theory (DFT), and protein structures were obtained from Protein Data Bank (PDB). Docking between 59 proteins involved in the insulin pathway according to data mining on PubMed, and DDT-related molecules as ligands, was performed with AutoDock Vina program. Residue-ligand interactions were checked with LigandScout 2.0 software. The greatest binding affinity score was found for the complex AKT-1 (PDB_ID:3cqu)/p,p'-DDE. Other proteins with good affinities for DDT derivatives were eIF4E (PDB_ID: 1wkw) and PKA (PDB_ID: 2qcs). These data show the theoretical plausibility that DDT and related chemicals could interfere with insulin receptor-related targets. Although biochemical mechanisms are still uncertain, diabetes prevalence in people exposed to DDT could be influenced by the binding of these compounds to proteins involved in the insulin pathway.

Introducción y Objetivos: Leishmaniosis, una enfermedad causada por un parásito protozoario, representa un serio problema de salud pública que amenaza a cerca de 350 millones de personas alrededor del mundo, de los cuales se cree que unos 12 millones se encuentran actualmente infectados (WHO 2010). A la fecha no existen vacunas contra las especies del parásito y el tratamiento está basado solo en la quimioterapia con medicamentos tóxicos, costosos, e ineficientes. Existe una necesidad urgente por mejores medicamentos contra Leishmania, el agente etiológico de la enfermedad. El principal medicamento en Colombia usado contra la leishmaniosis es el antimoniato de meglumine [nombre químico según los parámetrosde la International Union of Pure and Applied Chemistry (IUPAC): Hydroxy-dioxostiborane; (2R,3R,4R,5S)-6- methylaminohexane-1,2,3,4,5-pentol, (C7H17NO5)], el cual no es eficiente en el tratamiento de infecciones causadas por Leishmania braziliensis, la especie más prevalente en la costa Caribe de Colombia. Métodos: En este trabajo efectuamos un tamizaje virtual in silico de varias bases de datos incluyendo ChemBridge y Pubchem. Con el objetivo de identificar nuevos inhibidores, un total de 28.755 compuestos fueron tamizados virtualmente contra un modelo 3D de la enzima 6-phosphoglucono -lactonase (6-PGL) de Leishmania braziliensis. El acoplamiento molecular de las bases de datos se efectuó con el programa Sybyl 8.0 y AutoDock Vina. Resultados: mediante tamizaje virtual basado en la estructura se identificaron10 compuestos, los cuales fueron posteriormente evaluados con AutodockVina y clasificados de acuerdo a los puntajes de acoplamiento. Conclusiones: Estos nuevos potenciales inhibidores constituyen candidatos a medicamentos que deben ser evaluados biológicamente para definir su valor como alternativas quimioterapéuticas en el tratamiento de estas infecciones parasíticas. Salud UIS 2013; 45 (1): 33-40

Introduction and Objectives: Leishmaniosis, a disease caused by a protozoan parasite, remains a serious public health problem threatening about 350 million people around the world, of which 12 million are believed to be currently infected (WHO 2010). To date, there are no vaccines against the species of parasites and the treatment is based only on chemotherapy with toxic-, expensive- and inefficient- drugs. There is an urgent need for better drugs against Leishmania, the etiological agent of the disease. The main anti-leishmanial drug used in Colombia is meglumineantimoniate [chemical name according to the International Union of Pure and Applied Chemistry (IUPAC): Hydroxy-dioxostiborane; (2R,3R,4R,5S)- 6-methylaminohexane-1,2,3,4,5-pentol, (C7H17NO5)], which is not efficient in the treatment of infections caused by Leishmania braziliensis, the most prevalent specie in the Caribbean coast of Colombia. Methods: We performed an in silico virtual screening of several datasets including ChemBridge and Pubchem. We virtually screened a total of 28.755 compounds against a 3D model of 6-phosphoglucono -lactonase (6-PGL) from Leishmania braziliensis to identify novel inhibitors.Molecular docking of databases was performed using the software Sybyl 8.0 and AutoDockVina. Results: The initial virtual screening using a structure-based method identified 10 compounds, which were later tested with AutodockVina and classified according to their docking scores. Conclusions: These novel and potential inhibitors constitute new drug candidates that must be biologically tested to define their value as an alternative chemotherapeutic agent in the treatment of these protozoan infections. Salud UIS 2013; 45 (1): 33-40

Introduction: Ocimum basilicum L. (Lamiaceae) known as albahace, is native from southern Asia, mainly from India.This plant is known for its medicinal properties. The essential oil is used to treat depression and other neurological problems, being considered as a promising species in terms of the industrial utilization of that oil. Objectives: to determine variations in yield, chemical composition and antioxidant activity of the essential oil of Ocimum basilicum L., grown under distinct fertilizer treatments. Methods: Ocimum basilicumL. plants were grown under three different fertilizer treatments. A control group without organic or inorganic source, and two groups with different concentrations of organic sources but with the same concentration of inorganic source. The essential oil of adult plants was obtained The steam distillation served to obtain the adult plant's essential oil and the gas chromatography coupled to mass spectrometry method determined its chemical composition. The antioxidant activity was measured using the 1,1-diphenyl-2-pycrilhydrazil assay. The comparisons of the means of the three groups were made with ANOVA. Results: the yield of the essential oil was not influenced by the fertilizer treatment. It showed high proportion of aromatic compounds (estragole and eugenol) and oxygenated monoterpenes (linalool and eucalyptol). There was significant variation in the content of eugenol and in the antioxidant activity according to the fertilizer treatment. Conclusions: according to the chemical composition, the essential oil of Ocimum basilicum is classified as the Egyptian chemotype. The in vitro antioxidant activity of the essential oil makes this plant an interesting natural antioxidant, in particular, when it is grown without fertilizer.

Introducción: la albahaca, Ocimum basilicum L. (Lamiaceae), es originaria del Asia meridional, principalmente de la India. Esta planta es conocida por sus propiedades medicinales. El aceite esencial es utilizado para el tratamiento de la depresión y otros problemas neurológicos, es considerada como una especie promisoria en cuanto al aprovechamiento industrial de su aceite esencial. Objetivos: determinar las variaciones en el rendimiento, la composición química y actividad antioxidante del aceite esencial de Ocimum basilicum L., cultivada bajo distintos tratamientos de fertilizante. Métodos: plantas de Ocimum basilicum L. se cultivaron bajo 3 tratamientos de fertilización diferentes. Un grupo control sin fuente orgánica o inorgánica, y 2 con diferentes concentraciones de fuente orgánica pero con la misma de inorgánica. El aceite esencial de las plantas adultas se obtuvo mediante destilación por arrastre con vapor y su composición química se determinó por cromatografía de gases acoplada a espectrometría de masas. La actividad antioxidante del aceite se midió usando el ensayo de 1,1-difenil-2-picrilhidrazilo. Las comparaciones entre medias de diferentes grupos se hicieron utilizando ANOVA. Resultados: el rendimiento del aceite esencial no fue influenciado por el tratamiento con fertilizantes, este presentó alta proporción de compuestos aromáticos (estragol y eugenol) y monoterpenos oxigenados (linalool y eucaliptol). Hubo variación significativa en el contenido de eugenol y en la actividad antioxidante del aceite esencial de acuerdo con el tratamiento de fertilización. Conclusiones: de acuerdo con la composición química, el aceite esencial de Ocimum basilicum es clasificado como de quimiotipo egipcio. Su actividad antioxidante in vitro hace de esta planta una fuente interesante para su aplicación como antioxidante natural, en particular, cuando es cultivada sin aplicación de fertilizante.

Resumen Objetivo: El objetivo de este estudio fue evaluar la expresión de genes asociados con estrés oxidativo, inflamación y daño al ácido desoxirribonucleico (ADN) en trabajadores de carpinterías en Sucre (Colombia). Materiales y métodos: Aleatoriamente fueron seleccionados 41 individuos de sexo masculino: 28 expuestos y 13 controles, con edades entre 32.3±7.9 y 33.2±8.4 años, respectivamente. Se colectaron muestras de sangre periférica y se realizaron análisis hematológicos y de marcadores de daño hepático. En 24 individuos expuestos y 10 controles se realizó análisis de expresión génica para marcadores de estrés oxidativo, inflamación y daño al ADN usando reacción en cadena de la polimerasa en tiempo real. Resultados: Los parámetros hematológicos y de daño hepático estuvieron dentro de los valores de referencia. La expresión génica de la P53 y BCL-2, genes asociados con el daño al ADN, fue significativamente mayor para el grupo expuesto en comparación con el grupo control. Conclusión: En ausencia de cambios en marcadores hematológicos o de daño hepático, personas expuestas a solventes en Sucre tienen niveles de expresión elevados para los genes P53 y BCL-2. Estos genes podrían ser candidatos útiles como biomarcadores moleculares relacionados con la exposición a solventes.

Abstract Objective: The aim of this study was to evaluate the expression of genes related to oxidative stress, inflammation and deoxyribonucleic acid (DNA) damage in carpentry workers from Sucre, Colombia. Materials and methods: 41 male individuals were randomly selected, 28 exposed and 13 controls, with ages 32.3 ± 7.9 and 33.2 ± 8.4 years old, respectively. Peripheral blood samples were collected and used for hematological and liver damage markers analysis. Gene expression analysis for oxidative stress, inflammation and DNA markers was performed using Real-Time Polymerase Reaction on 24 exposed and 10 controls. Results: Hematological parameters and liver damage markers were found within the reference values. Gene expression of P53 and BCL-2, genes related to DNA damage, was significantly greater for the exposed group when compared with the control group. Conclusion: In the absence of hematological or hepatic damage markers, individuals exposed to solvents in Sucre have increased gene expression for P53 and BCL2. These genes may be useful candidates as molecular biomarkers related to solvent exposure.

Os mariscos são fontes de alérgenos alimentares e seu consumo é a causa de graves reações alérgicas em humanos. Tropomiosinas, uma família de proteínas musculares, foram identificadas como os principais alérgenos em espécies de crustáceos e moluscos. No entanto, poucas estruturas experimentais tridimensionais estão disponíveis no Protein Data Base (PDB). Neste trabalho, modelos 3D de vários homólogos de tropomiosinas presentes em moluscos marinhos e espécies de moluscos (Chaf 1, Met e1, Hom a1, v1 Per e Pen a1) foram construídas, validadas e seus epítopos de ligação de imunoglobulina E (IgE) foram identificados, utilizando ferramentas de bioinformática. Todos os modelos de proteína para esses alérgenos consistiam em longas alfa-hélices. Chaf 1, Met e1, e Hom a1 apresentaram seis regiões conservadas com similaridades de sequência para epítopos conhecidos, enquanto v1 Per e Pen a1 único. Potenciais lipofílicos de epítopos identificados revelaram uma alta propensão de aminoácidos hidrofóbicos em sítio de ligação IgE. Esta informação poderia ser útil para projetar imunoterapia específica para tropomiosina para alergias alimentares.

Shellfish are a source of food allergens, and their consumption is the cause of severe allergic reactions in humans. Tropomyosins, a family of muscle proteins, have been identified as the major allergens in shellfish and mollusks species. Nevertheless, few experimentally determined three-dimensional structures are available in the Protein Data Base (PDB). In this study, 3D models of several homologous of tropomyosins present in marine shellfish and mollusk species (Chaf 1, Met e1, Hom a1, Per v1, and Pen a1) were constructed, validated, and their immunoglobulin E binding epitopes were identified using bioinformatics tools. All protein models for these allergens consisted of long alpha-helices. Chaf 1, Met e1, and Hom a1 had six conserved regions with sequence similarities to known epitopes, whereas Per v1 and Pen a1 contained only one. Lipophilic potentials of identified epitopes revealed a high propensity of hydrophobic amino acids in the immunoglobulin E binding site. This information could be useful to design tropomyosin-specific immunotherapy for sea food allergies.