Molecular modeling of 7-propanamide benzoxaboroles as CPSF3 inhibitors through docking-based 3D-QSAR and molecular dynamics simulations

This study explored SARs of benzoxaborole compounds through docking-based 3D-QSAR and MD simulations, offering valuable theoretical guidance for the rational design of new benzoxaborole derivatives as anti-MDA-MB-231 agents via inhibiting CPSF3.