In silico evaluation of N-aryl-1,10-phenanthroline-2-amines as potential inhibitors of T. cruzi GP63 zinc-metalloprotease by docking and molecular dynamics simulations

In silico evaluation of N-aryl-1,10-phenanthroline-2-amines as potential inhibitors of T. cruzi GP63 zinc-metalloprotease by docking and molecular dynamics simulations

Abstract Based on the in vitro trypanocidal efficacy of previously synthesized N-aryl-1,10-phenanthroline-2-amines (Phen1-20) (aryl = R-phenyl, 1- or 2-naphthyl), we explored the potential interactions of these derivatives as ligands of our comparative model of T. cruzi GP63 (TcGP63). This surface m...

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Bibliographic Details
Main Authors: Priscila Goes Camargo, Ramon Borges da Silva, Aline Araujo Zuma, Simon J. Garden, Magaly Girão Albuquerque, Carlos Rangel Rodrigues, Camilo Henrique da Silva Lima
Format: Article
Language:English
Published: Nature Portfolio 2025-02-01
Series:Scientific Reports
Subjects:
Neglected diseases
Chagas disease
Trypanosoma cruzi
Zinc-metalloprotease
Zinc-chelating agents
Molecular dynamics
Online Access:https://doi.org/10.1038/s41598-025-90088-y
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https://doi.org/10.1038/s41598-025-90088-y

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