Discovery of

• Tác giả: Zi Li, Dayan Wang, Minyi Wang, Shuaixing Wang, Guofeng Xu
• Ngôn ngữ: eng
• Thông tin xuất bản: Switzerland : Molecules (Basel, Switzerland) , 2025
• Bộ sưu tập: NCBI
• ID: 705379

Tóm tắt

BCR-ABL1 kinase is a critical driver of chronic myeloid leukemia (CML) pathophysiology. The approval of allosteric inhibitor asciminib brings new hope for overcoming drug resistance caused by mutations in the ATP-binding site. To expand the chemical diversity of BCR-ABL1 kinase inhibitors with positive anti-tumor effect with asciminib, structure-based virtual screening and molecular dynamics simulations were employed to discover novel scaffolds. This approach led to the identification of a series of