Los investigadores de Mayo Clinic y sus colaboradores usaron simulación por computadora e inteligencia artificial para seleccionar 30 millones de posibles fármacos que obstruyan al virus SARS-CoV-2, causante del covid-19. Luego lograron determinaron que 25 de ellos tienen probabilidades de hacerle frente al coronavirus.
Con este trabajo, publicado en Biomolecules, los investigadores aseguran haber acelerado el descubrimiento de fármacos para identificar y estudiar mejor las dianas más prometedoras.
“Se usó una plataforma con múltiples fármacos a fin de seleccionar los que podrían servir. El análisis se hizo con fármacos clínicamente probados y autorizados por la Administración de Alimentos y Medicamentos de Estados Unidos, así como otros novedosos compuestos. Gracias al poder computacional de la tecnología avanzada, fue posible determinar el mejor fármaco, procedente de una biblioteca compuesta, para investigarlo más a fondo”, señala el Dr. Thomas Caulfield, neurocientífico molecular de Mayo Clinic y autor experto del trabajo.
Con este trabajo, publicado en Biomolecules, los investigadores aseguran haber acelerado el descubrimiento de fármacos para identificar y estudiar mejor las dianas más prometedoras.
“Se usó una plataforma con múltiples fármacos a fin de seleccionar los que podrían servir. El análisis se hizo con fármacos clínicamente probados y autorizados por la Administración de Alimentos y Medicamentos de Estados Unidos, así como otros novedosos compuestos. Gracias al poder computacional de la tecnología avanzada, fue posible determinar el mejor fármaco, procedente de una biblioteca compuesta, para investigarlo más a fondo”, señala el Dr. Thomas Caulfield, neurocientífico molecular de Mayo Clinic y autor experto del trabajo.
Los estudios se llevaron a cabo mediante una simulación llamada detección con silicio (en el computador) y se validaron a través de experimentos biológicos con virus vivos. Este tipo de investigación usa bases de datos digitales y conceptos matemáticos para identificar compuestos farmacológicos potencialmente útiles. Otros tipos de investigaciones se llevan a cabo en líneas celulares, lo que se conoce como in vitro, o se realizan en organismos vivos como ratones o seres humanos y se conoce como in vivo.
Así fue el proceso
Los investigadores empezaron con 30 millones de compuestos farmacológicos. Las herramientas de evaluación virtuales predijeron el comportamiento de varios compuestos farmacológicos y mostraron el patrón de cómo reaccionarían con dianas biológicas en partículas del SARS-CoV-2. La selección con silicio redujo los compuestos a 25. Luego, para analizar más a fondo y hacer pruebas de laboratorio, los investigadores realizaron un estudio piloto con los 25 compuestos contra el SARS-CoV-2 infeccioso en cultivos de células humanas y, después, hicieron pruebas para un problema frecuente con los fármacos, que es la toxicidad.
Debido a que una de las tareas del hígado es limpiar la sangre, incluidos los componentes medicamentosos, el equipo creó un modelo de hígado humano en una superficie con forma de panal de abeja que no superaba el tamaño de un borrador de lápiz. Los investigadores lograron predecir que todos aquellos 25 compuestos serían seguros para el hígado humano.
“El objetivo es desactivar la infección y devolver la salud a las células. Lo que queremos es apuntar agresivamente contra el ciclo de duplicación del SARS-CoV-2 desde varios frentes para inhibir el ingreso y la dispersión del virus”, dice el Dr. Caulfield.
¿Cómo generarán estos tratamientos?
Los investigadores esperan que una combinación de fármacos, similar a un cóctel farmacológico usado en el tratamiento del VIH, sirva de complemento a la vacunación contra el covid-19. El Dr. Caufield afirma que el siguiente paso es avanzar sobre la base de los nuevos descubrimientos. Los investigadores piensan probar la combinación de fármacos para obtener parejas que actúen en sinergia y sean más poderosas contra el virus que un solo compuesto.
“Este descubrimiento abre el camino para la futura creación de fármacos y ensayos clínicos que permitan acelerar la administración de los posibles fármacos”, concluye el médico.
Por: Agencia
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