Empleo de técnicas de inteligencia artificial en la identificación de nuevos compuestos con potencial actividad contra Leishmania major
Fecha
2018
Autores
Salgado Vernier, Oliany
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Editor
Universidad Central “Marta Abreu” de Las Villas. Facultad de Química Farmacia. Departamento de Farmacia
Resumen
La leishmaniasis es una enfermedad zoonótica producida por parásitos, ya sea en su forma amastigote o promastigote, del género Leishmania, endémica en, al menos, 88 países ubicados en zonas tropicales y subtropicales. En la actualidad se conocen más de 20 especies del parásito las cuales se agrupan por las diferencias que presentan en cuanto a características ecoepidemiológicas y clínicas en dos subgéneros. Las manifestaciones clínicas de la enfermedad dependen de las propiedades del hospedero y de las propiedades del parásito, afectando así principalmente a menores de cinco años y personas con baja inmunidad. A partir de una base de datos, se realiza el cálculo de descriptores moleculares con el Dragón, además de la utilización de otros programas de estudios QSAR como el weka y otras técnicas de inteligencia artificial. Como resultado se obtuvieron cuatro modelos IBk, J48, MLP, SMO con la capacidad de identificar actividad antileishmaniasica, se realizo el cribado virtual de un total de 5174 compuestos, de los cuales 4662 pertenecen al DrugBank, 492 son compuestos de síntesis y 20 compuestos aislados a partir de plantas, de ellos 165, 127, 24 y 14 respectivamente resultaron activos frente a promastigotes L. major.
Leishmaniasis is a zoonotic disease caused by parasites, whether in the amastigote or promastigote form, of the genus Leishmania, endemic in at least 88 countries located in tropical and subtropical zones. At present more than 20 species of the parasite are known which are grouped by the differences they present in terms of ecoepidemiological and clinical characteristics in two subgenres. The clinical manifestations of the disease depend on the properties of the host and the properties of the parasite, affecting mainly children under five years of age and people with low immunity. From a database, the calculation of molecular descriptors with the Dragon is carried out, in addition to the use of other QSAR study programs such as weka and other artificial intelligence techniques. As a result, four IBk, J48, MLP, SMO models with the ability to identify antileishmaniasis activity were obtained, a total of 5174 compounds were screened, of which 4662 belong to the DrugBank, 492 are synthesis compounds and 20 isolated compounds from plants, of them 165 127, 24 and 14 respectively resulted active against L. major promastigotes.
Leishmaniasis is a zoonotic disease caused by parasites, whether in the amastigote or promastigote form, of the genus Leishmania, endemic in at least 88 countries located in tropical and subtropical zones. At present more than 20 species of the parasite are known which are grouped by the differences they present in terms of ecoepidemiological and clinical characteristics in two subgenres. The clinical manifestations of the disease depend on the properties of the host and the properties of the parasite, affecting mainly children under five years of age and people with low immunity. From a database, the calculation of molecular descriptors with the Dragon is carried out, in addition to the use of other QSAR study programs such as weka and other artificial intelligence techniques. As a result, four IBk, J48, MLP, SMO models with the ability to identify antileishmaniasis activity were obtained, a total of 5174 compounds were screened, of which 4662 belong to the DrugBank, 492 are synthesis compounds and 20 isolated compounds from plants, of them 165 127, 24 and 14 respectively resulted active against L. major promastigotes.
Descripción
Palabras clave
Leishmaniasis, Leishmania Major, Enfermedad Zoonótica