Estudos de docagem molecular de dopamina de metabólitos biologicamente ativos de Curcuma longa L.
DOI:
https://doi.org/10.33448/rsd-v10i7.16992Palavras-chave:
Estigmasterol; β-sitosterol; Colest-5-en-3-ona; Colestan-3-ol, 2-metileno- (3β, 5α); Receptores de dopamina; Curcuma longa.Resumo
O sistema dopaminérgico está envolvido em uma ampla gama de doenças neuropsiquiátricas e neurodegenerativas. A falta de especificidade do subtipo de receptor está relacionada a vários efeitos colaterais farmacológicos que são observados durante a terapia entre pacientes parkinsonianos e esquizofrênicos. É de suma importância a busca por novos compostos que atuem nos receptores da dopamina com potencial terapêutico, maior eficácia clínica e menor número de efeitos adversos. No presente estudo, realizamos um estudo de docagem molecular das interações dos receptores D2, D3 e D4 com 92 metabólitos da Curcuma longa usando uma abordagem in silico. Procuramos identificar compostos para possível desenvolvimento de drogas. Uma biblioteca virtual de compostos foi construída a partir de moléculas que foram identificadas na caracterização fitoquímica de C. longa. Os protocolos que foram validados por redocagem e foram aplicados a uma varredura virtual dessa biblioteca usando os programas Autodock-v4.2.3, Autodock Vina e Molegro-v6.0 Virtual Docker, com quatro repetições cada. As estruturas tridimensionais dos receptores D2, D3 e D4 em complexo com risperidona, eticloprida e nemonaprida foram obtidas no Protein Data Bank. Quatro compostos - estigmasterol, β-sitosterol, colest-5-en-3-ona e colestan-3-ol, 2-metileno- (3β, 5α) - foram os mais propensos a se ligar aos receptores de dopamina D2, D3 e D4 , sugerindo seu potencial para possível desenvolvimento de drogas.
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Copyright (c) 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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