Estudios de acoplamiento de dopamina de metabolitos biológicamente activos de Curcuma longa L.
DOI:
https://doi.org/10.33448/rsd-v10i7.16992Palabras clave:
Estigmasterol; β-sitosterol; Colest-5-en-3-ona; Colestán-3-ol, 2-metilen- (3β, 5α); Receptores de dopamina; Curcuma longa.Resumen
El sistema dopaminérgico está involucrado en una amplia gama de trastornos neuropsiquiátricos y neurodegenerativos. La falta de especificidad del subtipo de receptor está relacionada con varios efectos secundarios farmacológicos que se observan durante la terapia entre pacientes parkinsonianos y esquizofrénicos. Es de suma importancia buscar nuevos compuestos que actúen sobre los receptores de dopamina con potencial terapéutico, mayor efectividad clínica y menos efectos adversos. En el presente estudio, realizamos un estudio de acoplamiento molecular de las interacciones de los receptores D2, D3 y D4 con 92 metabolitos de Curcuma longa utilizando un enfoque in silico. Buscamos identificar compuestos para el posible desarrollo de fármacos. Se construyó una biblioteca virtual de compuestos utilizando moléculas que se identificaron en la caracterización fitoquímica de C. longa. Los protocolos que fueron validados por redocking se aplicaron a un escaneo virtual de esta biblioteca usando los programas Autodock-v4.2.3, Autodock Vina y Molegro-v6.0 Virtual Docker, con cuatro repeticiones cada uno. Las estructuras tridimensionales de los receptores D2, D3 y D4 en complejo con risperidona, eticloprida y nemonaprida se obtuvieron del Protein Data Bank. Cuatro compuestos (estigmasterol, β-sitosterol, colest-5-en-3-ona y colestán-3-ol, 2-metilen- (3β, 5α)) fueron los más propensos a unirse a los receptores de dopamina D2, D3 y D4 , lo que sugiere su potencial para el posible desarrollo de fármacos.
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Derechos de autor 2021 Danilo Magnani Bernardi; Juliana Pelissari Marchi; Cintia de Souza Alferes Araújo; Vanessa Rodrigues do Nascimento; Diego de Souza Lima ; Samantha Wietzikoski; Marcelo Machado Ferro ; Edmar Miyoshi; Francislaine Aparecida dos Reis Lívero ; Flavio Augusto Vicente Seixas; Evellyn Claudia Wietzikoski Lovato
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