Researchers from the Universitat Politècnica de València and the University of Oxford have developed a groundbreaking software called CageCavityCalc (C3) that streamlines the design of molecular boxes for drug encapsulation and release. This innovative tool provides automated calculations and visualizations of the cavity size, hydrophobicity, and electrostatic potential of these molecular structures, enabling researchers to optimize their design for more efficient drug delivery. Molecular recognition and drug delivery have never been easier.
What Are the Molecular Boxes Locked Away?
Molecular boxes or cages are a class of topologically closed molecular containers that have been widely used as hosts in applications ranging from drug encapsulation, sensing and recognition to catalysis. The internal hollow cavities of these complex molecular architectures provide a unique environment to host or influence the properties of multiple molecules and, therefore, become indispensable in drug deliveryDOI: 10.
But until now, designing such bespoke molecular boxes has been difficult and time consuming, requiring sophisticated computing expertise to work out the necessary parameters. Enter CageCavityCalc (C3) software that not only simplifies this process, but also makes it usable by a non-specialist audience.
Possibility of CageCavityCalc in Molecular Box Design
Developed by a team of researchers at the Universitat Politècnica de València and the University of Oxford, CageCavityCalc software has several key features. One, it has a visual interface that allows users to input the molecular structures and calculate without having to use command-line-based software or know how to program. The new structure now means a wider range of researchers and scientists can make use of the tool to investigate the potential of molecular boxes more quickly.
In addition, automated cavity calculation in the software no longer requires manual parameter adjustments, saving the time and effort needed for optimal design of such molecular structures. CageCavityCalc allows researchers to establish the cavity size, hydrophobicity, and electrostatic potential of each molecule box so they can find their way to the best molecular boxes properties for their needs including drug encapsulation and release.
Molecular Boxes: A New Direction in Drug Delivery — Applications
Drug delivery is one of their most important application. These molecular structures are often used to encapsulate drugs, which improves the efficiency, stability and targeting capabilities of therapeutic agents (, ). The power of CageCavityCalc to accurately estimate and representationally visualize the molecular box cavity size is especially vital for this end-use because by doing so it permits the researchers to create their own drug container.
This new open toolbox to help search the molecular box design space allows researchers to experiment with different boxes and properties in order to optimize drug loading and release, with the assistance of CageCavityCalc. The precision and control over molecular box design the UCLA team demonstrated could provide a new way of using them in drug delivery, allowing patient treatment to be more effective while managing side effects as well.
