Cribado virtual basado en estructuras de inhibidores dirigidos a la tiamina fosfato sintasa en streptococcus pneumoniae
DOI:
https://doi.org/10.17533/udea.redin.20250986Palabras clave:
Resistrencia de patogenos, T¨iamina fosfato sintasa, Bindarit, Modelamiento de proteinas, Acoplamiento molecularResumen
La resistencia antimicrobiana de Streptococcus pneumoniae representa un desafío creciente para la salud pública global. Aunque esta bacteria ha sido ampliamente estudiada, la enzima tiamina fosfato sintasa, esencial en su metabolismo, aún no cuenta con una estructura tridimensional resuelta experimentalmente. Este estudio tuvo como objetivo identificar compuestos con potencial inhibitorio frente a ThiL utilizando herramientas de predicción estructural y acoplamiento molecular. Se predijo la estructura tridimensional mediante AlphaFold2 y se ajustó su sitio activo en base a estructuras homólogas. Posteriormente, se realizó un cribado virtual de compuestos bioactivos provenientes de las bases de datos Zinc20 y PubChem, y se evaluó su afinidad de unión mediante AutoDock Vina. Los resultados destacaron a Bindarit como un posible inhibidor, mostrando una energía de unión mayor (-9.78 kcal/mol)que la de los ligandos naturales. Este hallazgo sugiere su potencial como terapia antimicrobiana dirigida. Se recomienda validar experimentalmente estos resultados mediante estudios in vitro e in vivo.
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