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.

• Tác giả: Magaly Girão Albuquerque, Priscila Goes Camargo, Camilo Henrique da Silva Lima, Ramon Borges da Silva, Simon J Garden, Carlos Rangel Rodrigues, Aline Araujo Zuma
• Ngôn ngữ: eng
• Ký hiệu phân loại: 912.01 Philosophy and theory
• Thông tin xuất bản: England : Scientific reports , 2025
• Bộ sưu tập: NCBI
• ID: 469175

Tóm tắt

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