In regard to the actual public health global emergency and, based on the state of the art about the ways to inhibit the SARS-CoV-2 treating the COVID19, a family of 1,5-disubstituted tetrazole-1,2,3-triazoles, previously synthesized, have been evaluated through in silico assays against the main protease of the mentioned virus (CoV-2-MPro). The results show that three of these compounds present a more favorable interaction with the selected target than the co-crystallized molecule, which is a peptide-like derivative. It was also found that also hydrophobic interactions play a key role in the ligand-target molecular couplings, due to the higher hydrophobic surfaces into the active site. Finally, a pharmacophore model has been proposed based on the results below, and a family of 1,5-DT derivatives has been designed and tested with the same methods employed in this work. It was concluded that the compound with the isatin as a substituent (P8) present the higher ligand-target interaction, which makes this a strong drug candidate against COVID19, due can inhibit the CoV-2-MPro protein.
In recent years, the chemical modification of optical fibers (OFs) has facilitated the manufacture of sensors because OFs can identify several analytes present in aqueous solutions or gas phases. Nevertheless, it is imperative better to understand the chemical interactions in this molecular system to generate low-cost and efficient sensors. This work presents a theoretical and experimental study of organic polymeric functionalized OF structures and proposes a cost-effective alternative to monitor breathing and humidity. The device is based on silicon optical fibers functionalized with (3-Aminopropyl) triethoxysilane (APTES) and alginate. The theoretical analysis is carried out to validate the activation of the silicon dioxide fiber surface; moreover, the APTES–alginate layer is discussed. The computational simulation suggests that water can be absorbed by alginate, specifically by the calcium atom linked to the carboxylic acid group of the alginate. The analysis also demonstrates a higher electrostatic interaction between the water and the OF–APTES–alginate system; this interaction alters the optical fiber activated surface’s refractive index, resulting in transmission power variation. The humidity analysis shows a sensitivity of 3.1288 mV/RH, a time response close to 25 s, and a recovery time around 8 s. These results were achieved in the range of 50 to 95 %RH. Moreover, the recovery and response time allow the human breath to be studied. The proposed mechanism or device is competitive with prior works, and the components involved made this sensor a cost-effective alternative for medical applications.
Introducción: El índice de población adulta de más de 60 años ha incrementado notablemente a nivel mundial como nacional. Se podría considerar que el envejecimiento de la población es un estándar positivo para determinar un avance en la implementación de políticas de salud, pero así mismo se vuelve un reto en describir cómo es la calidad de vida de este grupo etario. Los grupos indígenas también se ven modificados por este incremento de la longevidad y es importante conocer como sus creencias religiosas afectan la calidad de vida. Objetivo: Determinar la relación de las creencias religiosas y calidad de vida del adulto mayor de una comunidad indígena. Metodología: Estudio cuantitativo, correlacional y transversal, con una muestra de 49 adultos mayores de ambos sexos, que vivieran en la comunidad, tuvieran conocimiento de sus creencias religiosas y fueran partícipes de las mismas, excluyendo a los que padecieran enfermedades mentales para recabar información se utilizó el inventario de sistema creencias SBI-15R y la escala de calidad de vida WHOQOL-BREF, apegándose a lo enmarcado en la Ley General de Salud en materia de investigación para la salud. Resultados: La edad media de los participantes fue 73.2 años, un 55% reportaron una calidad de vida alta y el 59% un alto nivel de creencias religiosas. La correlación de las variables fue estadísticamente significativa con p=.007. Conclusiones: En este estudio se puede determinar que existe una asociación del nivel de creencias religiosas con la calidad de vida de los adultos mayores de una comunidad indígena.
The state of the art about antibiotics shows that these compounds have been used frequently for the patients as a selfmedication or leave the treatment, which has promoted a bacterial resistance process. Regards above, it is clear that computational chemistry allows to explore new possibilities about the drug delivery, promoting a high bioavailability and selectivity in the biological targets. At the same time, is well known the use of nanocarriers for the effective transport of drugs and avoid the bacterial resistance. Int his order, in the present work has been modelled a family of nanocarriers based on TiO2 and three quinolones (moxifloxacin, trovafloxacin and sparfloxacin), which have been docked into the DNA gyrase. The results shown, that the proposed nanocarriers present an exergonic behaviour when were coupled with the selected target, being the best the Moxifloxacin-TiO2 composite, with a coupling energy of -165.48 kcal/mol. Despite this work can be considered as a first approach of the proposed nano-systems, these obtained interactions can model the possible first step to deliver antibiotics in some bacterial resistance process.
Los principales componentes de las tintas son los colorantes y pigmentos, siendo estos últimos de mayor tamaño molecular, por lo tanto, son ideales para elaborar tintas de baja migración de partículas, para etiquetas. Dichos pigmentos, tienden a ser más eficaces, debido a que resisten a los factores externos en mayor proporción respecto a las tintas de colorantes. Las tintas más utilizadas para el impreso de etiquetas son base solvente, base agua y UV. Las tintas pigmentadas tienen mayor resistencia a los rayos ultravioleta y a todos los factores como alta temperatura y humedad, principalmente. En el presente trabajo se realizó la evaluación de la migración de partículas o evaluación toxicológica de los componentes de una propuesta de tinta, basada en extractos Helianthus annuus y Comarostaphilylis polifolia; lo anterior a partir de docking molecular utilizando el Molegro Virtual Docker, acoplando pigmentos, resina o monómeros en un fragmento del citocromo p450, para saber la posible reacción de las mismas en el organismo, pudiendo evaluar de manera implícita la toxicidad de estas. Se obtuvieron las interacciones de las energías entre los ligandos y la cavidad seleccionada de la enzima. Todas las poses se acoplaron en el sitio activo de la enzima. Se obtuvieron las eficiencias del ligando (LEs).
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