ArticleScientific reports2025
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.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
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- Cafestol-derivatives as potential FXR agonists and CYP7A1 inhibitors and their impact on hypercholesterolemia: an in silico study.Scientific reports · 2026Article
- HPLC-ESI-QTOF-MS/MS-Guided Profiling of Bioactive Compounds in Fresh and Stored Saffron Corms Reveals Potent Anticancer Activity Against Colorectal Cancer.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Integrative metagenomics and structural bioinformatics identify explainable gut microbial variants associated with Crohn's disease.PloS one · 2026Article
- Advances and challenges in the search for new treatments for Chagas disease.Memorias do Instituto Oswaldo Cruz · 2026Review
- Chemical characterization, antimicrobial, and antioxidant potentials of Juniperus phoenicea wood tar.PloS one · 2026Article
- ADMET-Guided Docking and GROMACS Molecular Dynamics ofPharmaceuticals (Basel, Switzerland) · 2025Article
- Effects of Monoterpene-Based Biostimulants on Chickpea (Biology · 2025Article
- Elucidating the isorhamnetin-3-O-glucoside-iNOS interaction via molecular dynamics and Hirshfeld surface analyses.PloS one · 2025Article
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7 authors.
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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 metalloprotease plays a crucial role in parasite adhesion to host cells and aids in cell invasion during T. cruzi infection in Chagas disease. Ligand-protein consensus docking simulations using four GOLD scoring functions revealed that N-(R-phenyl) derivatives (R = CH
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