Application of molecular topology to the prediction of the phenoloxidase inhibition by a group of benzaldehyde thiosemicarbazone and their derivatives

A topological-mathematical model has been arranged to search for new derivatives of benzaldehyde thiosemicarbazone and related compounds acting as phenoloxidase inhibitors. By using multilinear regression analysis a function with two descriptors, 1χv, 4χpv and r2 = 0,940 was capable to predict adequately the IC50 for each compound.After carrying out a virtual screening based upon such a model, new structures potentially active against the enzyme are proposed

Application of molecular topology to the prediction of the repellent activity of a group of carboxyamides against Aedes aegypti

El mosquito Aedes aegypti presenta características biológicas que lo convierten en un vector importante en el ciclo de transmisión de diferentes patógenos, en especial arbovirus. Durante la última década, la carga de dengue y otras enfermedades tales como la fiebre del zika o fiebre chikungunya se han incrementado. La expansión de dengue ocasionada por este vector, principalmente en América, representa actualmente uno de los problemas más grandes de salud pública, siendo endémico en más de 30 países. Frente a la falta de tratamientos específicos para tratar las infecciones transmitidas por este mosquito, los esfuerzos por hacerle frente se han focalizado en el control vectorial, aplicando diversas estrategias de combate, entre las que se incluye la aplicación de insecticidas y larvicidas para conseguir su eliminación, así como el uso de repelentes como estrategia de protección individual. La búsqueda de nuevos repelentes puede realizarse mediante diferentes herramientas, donde se incluye la topología molecular. En este contexto, computacionalmente a través de un modelo topológico-matemático, evaluamos la potencial actividad repelente de una serie de carboxiamidas preseleccionadas mediante el uso de análisis discriminante lineal y de regresión multilineal. Tras este cribado virtual basado en el modelo seleccionado, proponemos nuevas estructuras químicas con una actividad potencialmente activa como repelentes contra Aedes aegypti.Due to its biological characteristics, the mosquito Aedes aegypti is an important vector in the transmission cycle of various pathogens, especially of arboviruses. The burden of dengue and other diseases such as the Zika virus infection or the chikungunya fever has increased over the last decade. The spread of dengue caused by this vector, mainly in America, represents one of the greatest public health problems, being endemic in more than 30 countries. Faced with the lack of specific treatments to treat the infections caused by this mosquito, efforts have focused on controlling the vector, applying various combat strategies, including the application of Due to its biological characteristics, the mosquito Aedes aegypti is an important vector in the transmission cycle of various pathogens, especially of arboviruses. The burden of dengue and other diseases such as the Zika virus infection or the chikungunya fever has increased over the last decade. The spread of dengue caused by this vector, mainly in America, represents one of the greatest public health problems, being endemic in more than 30 countries. Faced with the lack of specific treatments to treat the infections caused by this mosquito, efforts have focused on controlling the vector, applying various combat strategies, including the application of insecticides and larvicides to directly eliminate the mosquito population, as well as the use of repellants, as an individual protection strategy. The search for new repellants can be done using different tools, including molecular topology. In this context, using a topological-mathematical model, we evaluated the potential repellent activity of a series of preselected carboxyamides by using linear discriminant and multilinear regression analysis. After carrying out a virtual screening based on the selected model, new chemical structures with potential activity as repellants against Aedes aegypti are proposed.Ciencias Experimentale