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Evaluación en silicio del 4- ((2,4-difluorofenil) 2- ((2- ((3- ((trifluorometil) benzilideno) hidrazinyl) tiazol

Engin Yilmaz¹, Alaaddin Çukurovali²

¹Faculty of Science and Literature, Chemistry Departmant, Bitlis Eren University, 13000, Bitlis, Türkiye. eyilmaz111@gmail.com.

Journal of fluorescence

|September 2, 2025

Resumen

Este estudio sintetizó y caracterizó FBHT, un nuevo compuesto. El acoplamiento molecular y la dinámica revelaron FBHT

Área de la Ciencia:

Química medicinal
Química computacional
La bioquímica

Sus antecedentes:

La monoamina oxidasa humana (MAO) juega un papel crítico en las funciones neurológicas.
La desregulación de la MAO, en particular la MAO-B, está implicada en enfermedades neurodegenerativas.
El desarrollo de inhibidores selectivos de la MAO-B es una estrategia terapéutica clave.

Objetivo del estudio:

Para sintetizar y caracterizar un nuevo derivado del tiazol, FBHT.
Investigar la actividad inhibidora potencial de FBHT contra la monoamina oxidasa B humana (MAO-B).
Elucidar las interacciones de unión y la estabilidad de FBHT con MAO-B utilizando métodos computacionales.

Principales métodos:

Síntesis y caracterización de FBHT utilizando espectroscopia de RMN IR, 1H, 13C y 19F.
Cálculos químicos cuánticos (Gaussian 09) para la optimización estructural y el análisis de parámetros de Fukui.
Simulaciones de acoplamiento molecular (PyRx) y dinámica molecular (Gromacs 2025) para evaluar la afinidad y la estabilidad de la unión.
Predicción de ADMET en silicio utilizando el servidor SwissADME.

Principales resultados:

FBHT fue sintetizado con éxito y confirmado espectroscópicamente.
El acoplamiento molecular predijo una energía de unión de -11 kcal/mol entre FBHT y MAO-B.
Las simulaciones de dinámica molecular indicaron interacciones de unión estables, apoyadas por el análisis de RMSD y de enlace H.
El análisis in silico de ADMET proporcionó información farmacocinética preliminar.

Conclusiones:

FBHT exhibe una afinidad de unión teórica prometedora con el MAO-B.
Los análisis computacionales sugieren que FBHT tiene el potencial de actuar como inhibidor de la MAO-B.
Se requiere una mayor validación experimental para confirmar el potencial terapéutico de FBHT.

Palabras clave:

Se incluyen los siguientes elementos:Hidrazona y sus derivados Las demás sustancias Cálculos de la dinámica molecular

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