Researchers at the Universitat Politècnica de València (UPV) and the University of Oxford have collaborated on a transformative project, creating innovative software to revolutionize the design of molecular boxes for drug encapsulation and release.

The Institute for Molecular Recognition and Technological Development (IDM) team at UPV and their counterparts at the University of Oxford have introduced CageCavityCalc (C3) software. This groundbreaking tool facilitates the intricate process of designing molecular boxes for various applications.

Enhanced Drug Delivery

The newly developed software, CageCavityCalc (C3), utilizes a cutting-edge algorithm that allows for the automated calculation and visualization of the cavity size of molecular boxes. This advancement is crucial for applications such as drug encapsulation, particularly for administering anticancer drugs.

Lead researcher Vicente Martí Centelles highlights the significance of this software, explaining how it provides essential information to optimize the design of molecular boxes, ensuring the efficient release of drugs into the organism.

Simplified Design Process

In the past, designing molecular boxes with specific properties has been challenging, requiring the use of complex 'command-line' software. CageCavityCalc has simplified the process through a user-friendly graphical interface, enabling non-specialists to utilize the tool without needing advanced computer programming skills.

One of the key advantages of CageCavityCalc is its efficiency and simplicity, further enhanced by its free and open-source nature. This software streamlines cavity calculations, facilitating the development of new functional molecular boxes with tailored properties for diverse applications.

The transformative impact of CageCavityCalc in revolutionizing drug delivery design is captured in a research article published in the Journal of Chemical Information and Modeling titled "CageCavityCalc (C3): A Computational Tool for Calculating and Visualizing Cavities in Molecular Cages.

Inspiring Innovation at UPV

This pioneering development aligns with UPV's commitment to fostering innovation and technological advancement. The collaboration between UPV and the University of Oxford exemplifies the power of cross-disciplinary partnerships in driving groundbreaking research that has the potential to impact the pharmaceutical industry and beyond significantly.

Beyond this remarkable development, UPV continues to make strides in various fields, recently being recognized as the best polytechnic university in Spain by the Shanghai ranking for another consecutive year.

As we witness the unveiling of transformative technologies like CageCavityCalc, we are reminded of the profound impact that dedicated researchers and collaborative efforts can have on shaping a brighter, more innovative future.