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Derivados del 4-bromobencenosulfonato: síntesis, caracterización, DFT y estudio de acoplamiento molecular

Meryem Evecen¹, Fatih Celik², Yasemin Unver²

¹Department of Physics, Faculty of Arts and Sciences, Amasya University, 05100, Amasya, Turkey.

Acta chimica Slovenica

|December 18, 2025

Resumen

Se sintetizaron y caracterizaron dos derivados novedosos del 4-bromobencenosulfonato. El análisis computacional reveló sus propiedades electrónicas y posibles aplicaciones terapéuticas contra proteínas clave relacionadas con enfermedades.

Área de la Ciencia:

Química Computacional
Modelado Molecular
Química Medicinal

Sus antecedentes:

Los derivados del 4-bromobencenosulfonato son de interés por sus posibles actividades biológicas.
La comprensión de la estructura molecular y las propiedades electrónicas es crucial para el descubrimiento de fármacos.

Objetivo del estudio:

Sintetizar y caracterizar derivados novedosos del 4-bromobencenosulfonato (I y II).
Investigar las propiedades electrónicas, estructurales y NLO utilizando DFT.
Evaluar el potencial terapéutico de estos compuestos contra proteínas receptoras específicas.

Principales métodos:

Síntesis y caracterización mediante espectroscopía FTIR y RMN.
Cálculos de Teoría de la Funcionalización de la Densidad (DFT) incluyendo el nivel B3LYP/6-311++G(d,p).
Análisis de Orbitales Moleculares Naturales (NBO) para estabilidad y deslocalización de carga.
Simulaciones de acoplamiento molecular contra EGFR, VEGFR1, acetilcolinesterasa y Tionina reductasa de Leishmania infantum.

Principales resultados:

Las frecuencias vibracionales experimentales y computacionales mostraron una buena concordancia.
Se determinaron las estructuras moleculares optimizadas, las propiedades UV-Vis y NLO.
El análisis NBO confirmó la estabilidad molecular a través de la hiperconjugación y la deslocalización de carga.
El análisis HOMO-LUMO indicó transferencia de carga intramolecular.
El acoplamiento molecular reveló energías de unión y constantes de inhibición significativas para los compuestos I y II contra los receptores probados.

Conclusiones:

Los derivados del 4-bromobencenosulfonato sintetizados poseen propiedades electrónicas y estructurales favorables.
Los métodos computacionales predijeron con precisión las frecuencias vibracionales experimentales.
Los compuestos exhiben potencial terapéutico, lo que justifica una mayor investigación para el desarrollo de fármacos contra el cáncer y las infecciones parasitarias.

Palabras clave:

acoplamiento molecular teoría de la funcionalización de la densidad derivados del bencenosulfonato propiedades electrónicas potencial terapéutico

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