Interação de derivados de benzenossulfonamida com Smyd3 usando um modelo teórico

Cancer is a serious public health problem worldwide. This clinical pathology is associated with the activation/release of several biomolecules, including the Smyd proteins family. In this way, some studies indicate that Smyd3 is associated with cancer cells growth. It is important to mention that some drugs act as Smyd3 inhibitors in the treat some cancers. However, their interaction is very confusing; for this reason, the aim of this research was to evaluate the theoretical interaction of benzenesulfonamide and their derivatives (compounds 2 to 28) using 7o2c protein, novobiocin, BAY-6035, EPZ031686 and BCI-121 drugs as theoretical tools in DockingServer program. The results showed differences in the aminoacid residues involved in the interaction of benzenesulfonamide and their derivatives with 7o2c protein surface compared with novobiocin, BAY-6035, EPZ031686 and BCI-121 drugs. In additions, the inhibition constant (Ki) for benzenesulfonamide derivatives 2, 7, 8, 13, 14, 17, 20, 21, 24 and 28 was very lower compared to benzenesulfonamide, novobiocin, BAY-6035, EPZ031686 and BCI-121. In conclusion, the benzenesulfonamide derivatives 2, 7, 8, 13, 14, 17, 20, 21, 24 and 28 could be a good alternative as Smyd3 inhibitors to decrease cancer cells growth.El cáncer es un grave problema de salud pública a nivel mundial. Esta patología clínica está asociada a la activación/liberación de varias biomoléculas, entre ellas las proteínas de la familia Smyd. De esta forma, algunos estudios indican que Smyd3 está asociado con el crecimiento de células cancerosas. Es importante mencionar que algunos medicamentos actúan como inhibidores de Smyd3 en el tratamiento de algunos tipos de cáncer. Sin embargo, su interacción es muy confusa; por tal motivo, el objetivo de esta investigación fue evaluar la interacción teórica de la bencenosulfonamida y sus derivados (compuestos 2 al 28) utilizando como herramientas teóricas en el programa DockingServer la proteína 7o2c, novobiocina, BAY-6035, EPZ031686 y BCI-121. . Los resultados mostraron diferencias en los residuos de aminoácidos involucrados en la interacción de la bencenosulfonamida y sus derivados con la superficie de la proteína 7o2c en comparación con los fármacos novobiocina, BAY-6035, EPZ031686 y BCI-121. Además, la constante de inhibición (Ki) para los derivados de bencenosulfonamida 2, 7, 8, 13, 14, 17, 20, 21, 24 y 28 fue mucho menor en comparación con bencenosulfonamida, novobiocina, BAY-6035, EPZ031686 y BCI-121. En conclusión, los derivados de bencenosulfonamida 2, 7, 8, 13, 14, 17, 20, 21, 24 y 28 pueden ser una buena alternativa como inhibidores de Smyd3 para disminuir el crecimiento de células cancerosas.O câncer é um grave problema de saúde pública em todo o mundo. Esta patologia clínica está associada à ativação/liberação de várias biomoléculas, incluindo as proteínas da família Smyd. Desta forma, alguns estudos indicam que o Smyd3 está associado ao crescimento de células cancerígenas. É importante mencionar que algumas drogas atuam como inibidores de Smyd3 no tratamento de alguns tipos de câncer. No entanto, sua interação é muito confusa; por esta razão, o objetivo desta pesquisa foi avaliar a interação teórica de benzenossulfonamida e seus derivados (compostos 2 a 28) usando a proteína 7o2c, novobiocina, BAY-6035, EPZ031686 e drogas BCI-121 como ferramentas teóricas no programa DockingServer. Os resultados mostraram diferenças nos resíduos de aminoácidos envolvidos na interação da benzenossulfonamida e seus derivados com a superfície da proteína 7o2c em comparação com as drogas novobiocina, BAY-6035, EPZ031686 e BCI-121. Além disso, a constante de inibição (Ki) para os derivados de benzenossulfonamida 2, 7, 8, 13, 14, 17, 20, 21, 24 e 28 foi muito menor em comparação com benzenossulfonamida, novobiocina, BAY-6035, EPZ031686 e BCI-121. Em conclusão, os derivados de benzenossulfonamida 2, 7, 8, 13, 14, 17, 20, 21, 24 e 28 podem ser uma boa alternativa como inibidores de Smyd3 para diminuir o crescimento de células cancerígenas

Biochemical interaction of twenty steroid derivatives with ribosomal protein kinase 4 S6 (RSK-4) surface using a theoretical model

Several genetic expressions have been involved in the development of cancer such as the expression of a ribosomal kinase S6 P90 (RSK-4). It is important to mention that some compounds such as LJH685, 2073047-06-8, and SL0101 can act as RSK-4 inhibitors; however, its interaction with the surface of RSK-4 is very confusing. The aim of this research was to evaluate the interaction of twenty-nine steroid derivatives (1 to 29) with of RSK-4 surface using 6rv2 protein, LJH685, 2073047-06-8 and SL0101 as theoretical tools in the Dockingserver program. The results showed differences in the aminoacid residues involved in the interaction of steroid derivatives with 6rv2 protein surface compared with LJH685, 2073047-06-8 and SL0101. Besides, the inhibition constant for steroid derivatives 1, 12, 14, 19 and 22 was lower compared to 2073047-06-8 drug. In conclusion, the steroid derivatives 1, 12, 14, 19 and 22 could be a good alternative as RSK-4 inhibitors to decrease cancer cells growth

Enfrentando los riesgos socionaturales

El objetivo del libro es comprender la magnitud de los Riesgos Socionaturales en México y Latinoamérica, para comprender el peligro que existe por algún tipo de desastre, ya sea inundaciones, sismos, remoción en masa, entre otros, además conocer qué medidas preventivas, correctivas y de contingencias existen para estar atentos ante alguna señal que la naturaleza esté enviando y así evitar alguna catástrofe. El libro se enfoca en los aspectos básicos de análisis de los peligros, escenarios de riesgo, vulnerabilidad y resiliencia, importantes para la gestión prospectiva o preventiva

Wastewater from Mexico City contains organotin compounds and organotin-resistant bacteria

Organotin compounds are man-made chemicals used worldwide for diverse applications. These organometallic compounds may be released from antifouling paints, polyvinyl chloride and other materials into terrestrial and aquatic environments. Mexico City is a highly populated and industrialized city with many potential sources of environmental pollution. We evaluated the content of butyltins, triphenyltin and bacteria in water from various sites with different water quality in Mexico City, Pachuca City and two towns located between these two cities. Butyltins and/or triphenyltin were detected by gas chromatography and mass spectrometry analysis in samples from 4/4 sites containing wastewater, 1/2 sites containing reclaimed water and 2/5 sites holding accumulated water in open-air deposits. Neither organotin compounds nor bacteria were found in household water samples. However, 80 bacterial strains were isolated from partially treated or untreated wastewater and 72 of them were identified at the genus and species levels by the automated Mass Spectrometry Identification System VITEK MS. In vitro growth of 16 of 28 tested strains was not inhibited by 1 mM tributyltin or triphenyltin, indicating that many environmental bacteria are highly tolerant to organotin compounds