Resultados de Búsqueda por Autor

artículo

Comprehensive virtual screening of 4.8 k flavonoids reveals novel insights into allosteric inhibition of SARS-CoV-2 M<sup>PRO</sup>

Publicado por
Jiménez-Avalos, Gabriel, Vargas-Ruiz, A. Paula, Delgado-Pease, Nicolás E., Olivos-Ramirez, Gustavo E., Sheen, Patricia, Fernández-Díaz, Manolo, Quiliano, Miguel, Zimic, Mirko, Agurto-Arteaga, Andres, Antiparra, Ricardo, Ardiles-Reyes, Manuel, Calderon, Katherine, Cauna-Orocollo, Yudith, de Grecia Cauti-Mendoza, Maria, Chipana-Flores, Naer, Choque-Guevara, Ricardo, Chunga-Girón, Xiomara, Criollo-Orozco, Manuel, De La Cruz, Lewis, Delgado-Ccancce, Elmer, Elugo-Guevara, Christian, Fernández-Sanchez, Manolo, Guevara-Sarmiento, Luis, Gutiérrez, Kristel, Heredia-Almeyda, Oscar, Huaccachi-Gonzalez, Edison, Huerta-Roque, Pedro, Icochea, Eliana, Isasi-Rivas, Gisela, Juscamaita-Bartra, Romina A., Licla-Inca, Abraham, Montalvan, Angela, Montesinos-Millan, Ricardo, Núñez-Fernández, Dennis, Ochoa-Ortiz, Adiana, Páucar-Montoro, Erika, Pauyac, Kathy, Perez-Martinez, Jose L., Perez-M, Norma, Poma-Acevedo, Astrid, Quiñones-Garcia, Stefany, Ramirez-Ortiz, Ingrid, Ramos-Sono, Daniel, Rios-Angulo, Angela A., Rios-Matos, Dora, Rojas-Neyra, Aldo, Romero, Yomara K., Salguedo-Bohorquez, Mario I., Sernaque-Aguilar, Yacory, Soto, Luis F., Tataje-Lavanda, Luis, Ticona, Julio, Vallejos-Sánchez, Katherine, Villanueva-Pérez, Doris, Ygnacio-Aguirre, Freddy

Publicado 2021

Enlace

El texto completo de este trabajo no está disponible en el Repositorio Académico UPC por restricciones de la casa editorial donde ha sido publicado.

artículo

Identifying RO9021 as a Potential Inhibitor of PknG from Mycobacterium tuberculosis: Combinative Computational and in Vitro Studies

Publicado por
Arica-Sosa, Alicia, Alcántara, Roberto, Jiménez-Avalos, Gabriel, Zimic, Mirko, Milón, Pohl, Quiliano, Miguel

Publicado 2022

Enlace

Tuberculosis (TB) is an infectious disease caused by Mycobacterium tuberculosis (Mtb). Despite being considered curable and preventable, the increase of antibiotic resistance is becoming a serious public health problem. Mtb is a pathogen capable of surviving in macrophages, causing long-Term latent infection where the mycobacterial serine/threonine protein kinase G (PknG) plays a protective role. Therefore, PknG is an important inhibitory target to prevent Mtb from entering the latency stage. In this study, we use a pharmacophore-based virtual screening and biochemical assays to identify the compound RO9021 (CHEMBL3237561) as a PknG inhibitor. In detail, 1.5 million molecules were screened using a scalable cloud-based setup, identifying 689 candidates, which were further subjected to additional screening employing molecular docking. Molecular docking spotted 62 compounds with estimated b...