Discovery of a Noncompetitive Open-Flap Selective Inhibitor of Plasmepsin II with Antiplasmodial Activity.

• Tác giả: Isabelle Florent, Gerrit Groenhof, Yasel Guerra, Isel Pascual, Tirso Pons, Enrique Rudiño-Piñera, Pedro A Valiente, Maarten G Wolf
• Ngôn ngữ: eng
• Thông tin xuất bản: United States : Journal of chemical information and modeling , 2025
• Bộ sưu tập: NCBI
• ID: 642492

Tóm tắt

Here, we predicted that Plasmepsin II (PlmII) can explore open-flap conformations not sampled for human aspartic proteases: Cathepsin D, Renin, and Pepsin were used in molecular dynamics simulations. We combined 24 independent (50 ns) MD runs to improve the conformational sampling of each system. We discovered two PlmII noncompetitive selective inhibitors: SPB07935 and RH01201, with