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Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro

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Un mapa de interacción de proteínas del SARS-CoV-2 revela objetivos para la reutilización de medicamentos

David E Gordon^1,2,3,4, Gwendolyn M Jang^1,2,3,4, Mehdi Bouhaddou^1,2,3,4

¹QBI COVID-19 Research Group (QCRG), San Francisco, CA, USA.

|May 1, 2020

Resumen

Los investigadores identificaron 332 interacciones proteína-proteína entre el SARS-CoV-2 y las células humanas. Encontraron 69 compuestos dirigidos a 66 proteínas humanas farmacológicas, con dos tipos de medicamentos que muestran actividad antiviral contra el COVID-19.

Área de la Ciencia:

Virología
Biología molecular
Descubrimiento de drogas

Sus antecedentes:

El coronavirus 2 del síndrome respiratorio agudo severo (SARS-CoV-2) causa COVID-19, una pandemia global sin tratamientos o vacunas aprobados.
Comprender los mecanismos de infección celular del SARS-CoV-2 es crucial para desarrollar terapias efectivas.

Objetivo del estudio:

Para identificar las interacciones huésped-patógeno entre el SARS-CoV-2 y las proteínas humanas.
Descubrir posibles objetivos farmacológicos y compuestos antivirales para el tratamiento de la COVID-19.

Principales métodos:

Clonado, marcado y expresado 26 proteínas del SARS-CoV-2 en células humanas.
Se utilizó la espectrometría de masas de purificación de afinidad para identificar las interacciones proteína-proteína.
Compuestos identificados para la actividad antiviral en ensayos virales.

Principales resultados:

Se identificaron 332 interacciones entre proteínas humanas y SARS-CoV-2 de alta confianza.
Encontraron 66 proteínas humanas susceptibles de drogas dirigidas por 69 compuestos, incluidos los medicamentos aprobados por la FDA.
Se descubrió actividad antiviral en inhibidores de la traducción del ARNm y moduladores del receptor sigma.

Conclusiones:

Los agentes dirigidos al huésped son prometedores para el tratamiento del COVID-19.
Las terapias combinadas que involucran agentes dirigidos al factor huésped podrían ser una estrategia de tratamiento viable.

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