New software, called CageCavityCalc (C3), developed by researchers at the Universitat Politècnica de València (UPV) and the University of Oxford is paving the way for new drug encapsulation designs.
The work, published in the Journal of Chemical Information and Modeling, allows for the cavity size and visualization of molecular boxes to be automated.
"The CageCavityCalc software uses a novel algorithm that allows the calculation of the cavity size of molecular boxes and properties such as hydrophobicity and electrostatic potential, which provides key information to optimize the design of the molecular box that houses the drugs for their subsequent release into the organism in the most efficient way possible," said Vicente Martí-Centelles.
Commonly used in biological applications such as administration of anticancer drugs, molecular boxes have found additional utility in other applications such as catalysis, sensors and molecular recognition, and countless others. Key to their function is the internal cavity that encapsulates and moderates host molecules.
"However, nowadays, designing boxes with specific properties is challenging, and software development to help predict the properties is essential. And our work responds to this challenge," says Martí-Centelles.
Along with its intuitive interface that allows non-specialists to use the software, C3 also automates cavity calculations to remove the need for parameter adjustments.
"The main advantages of the CageCavityCalc software are its efficiency, simplicity of use, and the fact that it is free and open source," added Martí-Centelles. "It streamlines cavity calculations, thus facilitating the development of new functional molecular boxes with the right properties for their different applications. In short, it greatly simplifies the design of these boxes while optimizing their operation."