Aplicación De Herramientas De Modelado Molecular Par Evaluar Las Interacciones De Inhibidores De La Proteasa Ns2b/Ns3 Del Virus Del Dengue Tipo 2
DOI:
https://doi.org/10.15665/rp%20.v18i1.2098Abstract
Dengue is an important endemo-epidemic viral disease in terms of morbidity and mortality. The NS3 protease is an attractive target for the development of new antiviral inhibitors and its three-dimensional structure has been determined, but the determinants necessary for the activation of the enzyme by the NS2B cofactor have only been characterized to a limited extent. Fifteen compound corresponding to a series of inhibitors of the NS2B/NS3 protease of dengue virus, with proven in vitro inhibitory activity, were subjected to molecular modeling with docking and 3D-QSAR. Peptides that have larger substituents in size have higher inhibitory activities than those that do not have large groups. Recommendations for structural modifications derived from the 3D-QSAR study are made to increase the biologicala ctivity of these peptides.
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Copyright (c) 2020 VIVAS REYES RICARDO, MURIEL DIAZ, JAVIER OROZCO, CATALINA VIVAS GOMEZ, ALFREDO PEREZ GAMBOA
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