DFT calculation of Ac3+ and Bi3+ complexation with hybrid chelator 3p-C-DEPA for targeted alpha therapy

Key Points

• Complexation with the hybrid chelator 3p-C-DEPA may improve targeted alpha therapy outcomes.
• DFT calculations show distinct interactions between Ac3+ and Bi3+, highlighting significant findings.
• Analysis of the molecular pathways was conducted using density functional theory (DFT) techniques.
• Study supports the potential for better treatment methods using chelators in cancer therapies.