Molecular modelling studies and in vitro enzymatic assays identified A 4-(nitrobenzyl)guanidine derivative as inhibitor of SARS-CoV-2 Mpro

Molecular modelling studies and in vitro enzymatic assays identified A 4-(nitrobenzyl)guanidine derivative as inhibitor of SARS-CoV-2 Mpro

Abstract Scientists and researchers have been searching for drugs targeting the main protease (Mpro) of SARS-CoV-2, which is crucial for virus replication. This study employed a virtual screening based on molecular docking to identify benzoylguanidines from an in-house chemical library that can inhi...

Full description

Bibliographic Details
Main Authors: Kaio Maciel de Santiago-Silva, Priscila Goes Camargo, Larissa Esteves Carvalho Constant, Stephany da Silva Costa, Giovanna Barbosa Frensel, Diego Allonso, Gerson Nakazato, Camilo Henrique da Silva Lima, Marcelle de Lima Ferreira Bispo
Format: Article
Language:English
Published: Nature Portfolio 2024-04-01
Series:Scientific Reports
Subjects:
3CL protease
Molecular docking
Molecular dynamics
Inhibitors
Coronavirus
COVID-19
Online Access:https://doi.org/10.1038/s41598-024-59292-0

Internet

https://doi.org/10.1038/s41598-024-59292-0

Similar Items