A new study published in ACS Nano Medicine explores how the widely used chemotherapy drug cisplatin can be captured inside tiny, self-assembled metal-organic structures known as palladium-based metallacages — an advance that could help refine the design of next-generation cancer drug delivery systems. Prof. Angela Casini and Prof. Alessio Gagliardi lead the team from TUM School of Natural Sciences and TUM School of Computation, Information and Technology, respectively.

Cisplatin is effective against several cancers but is notorious for causing severe side effects because it circulates throughout the body, damaging healthy cells as well as tumors. To address this challenge, scientists have been investigating nanoscale “host” structures capable of encapsulating drugs and releasing them in a more controlled manner. In this work, researchers closely examined how cisplatin interacts with a specific cage-like structure composed of palladium ions and organic ligands, using a combination of solution-based experiments and computational modeling to track the process in real time.

The team found that cisplatin can enter and exit the metal-organic cage dynamically in solution, with the encapsulation driven by well-defined molecular interactions and structural complementarity between the drug and the cage interior. By revealing that the process is both efficient and reversible under biologically relevant conditions, the study clarifies the molecular forces that govern how the drug is loaded into and released from the cage. These insights provide important design principles for engineering smarter nanocarriers that could one day improve the precision of chemotherapy while reducing harmful side effects.

Publication

Julia A. Stebani, Íñigo Iribarren Aguirre, Darren Wragg, Alessio Gagliardi, Angela Casini. A Dynamic Evaluation of Cisplatin Encapsulation into [Pd₂L₄]⁴⁺ Metallacages in Solution. ACS Nano Medicine. doi: 10.1021/acsnanomed.6c00024

Further information and links

• Prof. Angela Casini, Medicinal and Bioinorganic Chemistry
• Prof. Alessio Gagliardi, Simulation of Nanosystems for Energy Conversion
• The authors acknowledge support from the TUMInnovation Network “Artificial Intelligence Powered Multifunctional Material Design”(ARTEMIS), funded by the Federal Ministry of Education and Research(BMFTR) and the Free State of Bavaria under the Excellence Strategy of the Federal Government and the Länder.
• The TUM MDSI Kickstarter fund is kindly acknowledged for a postdoctoral fellowship to I.I.A (MiAMI project).

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