Sistema experto para el descubrimiento de nuevos inhibidores de la enzima tirosinasa mediante el cribado virtual de bases de datos de compuestos químicos
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Fecha
2013-07-04
Autores
Pausa Hernández, Jorge Luis
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Editor
Universidad Central “Marta Abreu” de Las Villas
Resumen
Los métodos que emplean técnicas asistidas por ordenador usados en el descubrimiento y diseño
de estructuras moleculares con propiedades deseadas han desempeñado un rol protagónico en el
desarrollo de los fármacos que se encuentran actualmente en el mercado o en la fase de estudios
clínicos. El resultado de este tipo de estudio in silico disminuye el costo de los procesos de
síntesis y bioensayos que se llevan a cabo solo después que se exploran los conceptos iniciales
mediante los modelos computacionales. Por tanto se hace necesario una estrategia de cribado
virtual más completa y efectiva orientada a la identificación y/o selección de compuestos líderes.
La presente investigación propone un sistema experto que integra de modo natural bibliotecas de
software multiplataforma, basadas en Java y de código abierto, especializadas en informática-química y aprendizaje automático. La propuesta responde a la automatización del protocolo de
cribado virtual descrito en la investigación realizada por Marrero-Ponce et. al., quien aporta una
nueva metodología constituida por diferentes “filtros” computacionales, con el objetivo de
identificar nuevos núcleos bases inhibidores de la enzima tirosinasa (ITs) a partir de bibliotecas
químicas y bases de datos con fármacos usados en la terapéutica actual. Los resultados obtenidos
se corroboran mediante ensayos in vitro y a través de su aplicación sobre las bases de
compuestos químicos Spectrum y Drugbank reconocidas a nivel internacional.
The methods that use computer-aided techniques used in the discovery and design of molecular structures with desired properties have played a leading role in the development of drugs that are currently on the market or in clinical trials phase. The result of this type of in silico study decreases the cost of the processes of synthesis and bioassays carried out only after exploring the initial through computational models. Therefore it becomes necessary a more complete and effective virtual screening strategy towards the identification and / or selection of lead compounds. This research proposes an expert system that integrates naturally multiplatform software library based on Java and open source, specialized in chemistry-informatics and machine learning. The proposal responds to the automatization of virtual screening protocol described in the research made by Marrero-Ponce et. al., who brings a new methodology, consisting on different computer "filters", with the aim of identifying new core foundation of tyrosinase enzyme inhibitors (TIs) from chemical libraries and databases with drugs used in the present therapy. The results are corroborated by in vitro assays and through its application on the bases of chemical compounds DrugBank and Spectrum that are internationally recognized.
The methods that use computer-aided techniques used in the discovery and design of molecular structures with desired properties have played a leading role in the development of drugs that are currently on the market or in clinical trials phase. The result of this type of in silico study decreases the cost of the processes of synthesis and bioassays carried out only after exploring the initial through computational models. Therefore it becomes necessary a more complete and effective virtual screening strategy towards the identification and / or selection of lead compounds. This research proposes an expert system that integrates naturally multiplatform software library based on Java and open source, specialized in chemistry-informatics and machine learning. The proposal responds to the automatization of virtual screening protocol described in the research made by Marrero-Ponce et. al., who brings a new methodology, consisting on different computer "filters", with the aim of identifying new core foundation of tyrosinase enzyme inhibitors (TIs) from chemical libraries and databases with drugs used in the present therapy. The results are corroborated by in vitro assays and through its application on the bases of chemical compounds DrugBank and Spectrum that are internationally recognized.
Descripción
Palabras clave
Desarrollo de Fármacos, Nuevos Inhibidores, Cribado Virtual, Enzima Tirosinasa, Biblioteca de Software, Informática Química