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by Luis Donaldo González -. Morales (Author)
El síndrome respiratorio agudo severo coronavirus 2 (SARS-CoV-2) causó más de 760 millones de infecciones y 6,9 millones de muertes. La proteína Spike del SARS-CoV-2 atrae el desarrollo de nuevos agentes anti-SARS-CoV-2. El objetivo de este trabajo fue identificar nuevos compuestos de bases de datos BIOFACQUIM y Selleckchem como potenciales inhibidores del complejo de unión del dominio de unión al receptor de la espiga (RBD)-ACE2h. Se realizó acoplamiento molecular, simulación de dinámica molecular y análisis ADME-Tox para examinar y seleccionar los potenciales inhibidores. Se realizó un ensayo enzimático basado en ELISA para confirmar nuestro modelo predictivo. Se identificaron veinte compuestos como potenciales ligantes del RBD de la proteína espiga. El ensayo in vitro mostró que el compuesto B-8 presentó una inhibición del 48% a 50 μM, y su patrón de unión mostraba interacciones a través de enlaces de hidrógeno con los residuos de aminoácidos clave presentes en la RBD. El compuesto B-8 puede utilizarse como andamiaje para desarrollar nuevos y más eficientes fármacos antivirales más potentes. La leishmaniasis cutánea (LC) es un problema de salud pública que afecta a más de 98 países de todo el mundo. Además, el fracaso del tratamiento y la resistencia del parásito han hecho necesario el desarrollo de nuevos fármacos contra la LC. En este trabajo, se realizó un cribado virtual en las bases de datos BIOFACQUIM y Selleckchem mediante el método de acoplamiento molecular en la interfase de la enzima triosa fosfato isomerasa (TIM) de Leishmania mexicana. Por último, se determinó la actividad leishmanicida in vitro frente a dos cepas de L. mexicana, su citotoxicidad y su índice de selectividad. Se seleccionaron cuatro para su posterior análisis in silico. El análisis ADME-Tox de los compuestos seleccionados predijo propiedades fisicoquímicas y toxicológicas favorables. Entre estos cuatro compuestos, S-8 (IC50 = 55 μM) demostró una actividad dos veces mayor contra el promastigote de ambas cepas de L. mexicana que el fármaco de referencia glucantime (IC50 = 133 μM).
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