Palabras clave
Acoplamiento molecular
Proteína de transporte vesicular VMAT2
Discinesia tardía
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Resumen
Objetivo: Analizar in silico las posibles propiedades del monoterpeno óxido de rosa (RO) sobre dianas moleculares potencialmente relacionadas con la discinesia tardía (DT). Métodos: Se realizaron estudios de acoplamiento molecular, que abarcaron la identificación de sitios de interacción relacionados con cinco proteínas distintas asociadas con posibles mecanismos de acción y terapias para la DT: el transportador vesicular de monoamina tipo 2 (VMAT2), los receptores dopaminérgicos-D2, GABAérgicos-A (GABA-A), glutamatérgicos NMDA y muscarínicos-M1; la investigación de las posiciones de los ligandos sobre las proteínas receptoras; y la investigación comparativa de la afinidad entre ligandos y dianas moleculares, medida mediante energía de enlace. Resultados: Acoplamiento molecular indicó la posible capacidad de interacción del RO con residuos de aminoácidos presentes en los bolsillos de enlace del VMAT2 y de los receptores GABA-A, dopaminérgicos-D2 y colinérgicos-M1. Los resultados se muestran para la capacidad potencial de interacción con VMAT2 con un perfil similar a la afinidad de ligadura de valbenazina. Conclusión: Los resultados in silico observados acerca de la acción del OR en transportador vesicular apontam para un recurso potencial, a ser investigado, na farmacoterapia da DT.
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