Proyección virtual y acoplamiento molecular de estructuras con potencial inhibitorio de la glicoproteína del ébolavirus
DOI:
https://doi.org/10.33448/rsd-v11i2.26034Palabras clave:
EBOV GP; Proyección virtual; Acoplamiento molecular.Resumen
El Ébola es una enfermedad causada por virus del género ébolavirus que causan fiebre hemorrágica con alta mortalidad humana. Los síntomas de la infección incluyen fiebre, dolor de cabeza, dolor en las articulaciones, diarrea, vómitos y dolor de estómago. Desafortunadamente, todavía no existe un tratamiento efectivo para esta enfermedad. Este trabajo tuvo como objetivo realizar un proyección virtual de candidatos con potencial para inhibir EBOV GP basado en farmacóforos de 4 estructuras de la literatura. Los candidatos seleccionados se sometieron a análisis ADME y posteriores cálculos de HOMO, LUMO y mapa de potencial electrostático. Se obtuvieron 50 estructuras y tras la selección en base a sus características ADME solo se eligieron 4 candidatas. En el proceso de acoplamiento molecular, la estructura que presentó mejor energía de unión fue ZINC12 con -18.59 kJ.mol-1 y constante de inhibición enzimática Ki igual a 555.9 µM. Este resultado es fundamental, ya que subsidiará otras investigaciones como estudios in vitro, o incluso su aplicación en muestras reales.
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Derechos de autor 2022 Maria de Lourdes de Aguiar Silva Ferreira; Ruan Sousa Bastos; Lúcio Rocha de Lima; Edielson dos Santos Barbosa; Ionara Nayana Gomes Passos; Cleydson Breno Rodrigues dos Santos; Janilson Lima Souza; Ulisses Alves do Rego
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