Docking molecular da enzima fosfolipase A2 com derivados de bromo
DOI:
https://doi.org/10.59464/2359-4632.2025.3236Palavras-chave:
Docking molecular, Fosfolipase A2, Bromo, Agkistrodon halys pallasResumo
Objetivo: desenvolver um estudo de docking molecular com a enzima fosfolipase A2 (PLA2) na presença de compostos análogos ao brometo de p-bromofenacil com vistas ao reposicionamento de fármacos. Métodos: a estrutura terciária da proteína alvo de Agkistrodon halys pallas (Viperidae) foi obtida do banco de dados RCSB PDB e os ligantes obtidos do site PubChem foram: 4,4'-dibromobenzil e 2-bromopropiofenona. Após o refinamento das moléculas, foram realizadas as análises de docking molecular com intuito de avaliar a energia livre de Gibbs, as distâncias entre átomos e tipos de ligações no sítio ativo. Resultados: o composto 4,4'-dibromobenzil esteve relacionado com o resíduo do sítio ativo Tyr 52 por meio de interações hidrofóbicas. Em relação ao composto 2-bromopropiofenona foi possível observar interação hidrofóbica com o resíduo do sítio ativo Tyr 52 e ligação de hidrogênio com o resíduo Gly 32. Outros resíduos de aminoácidos (Gly 32 e Asp 49) que se localizam próximos da região de catálise apresentaram interações hidrofóbicas. Conclusões: apesar dos átomos dos ligantes apresentarem proximidade ao sítio catalítico da enzima, estes apresentaram interações hidrofóbicas e ligações de hidrogênio. Estudos in vitro e in vivo devem ser realizados para corroborar os resultados teóricos.
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