More efficient drug delivery | EurekAlert!

A team from the Institute for Molecular Recognition and Technological Development (IDM) at the Universitat Politècnica de València (UPV) and the University of Oxford have developed new software that facilitates the design of molecular boxes for drug encapsulation, among many other applications. This software, called CageCavityCalc -C3-, explicitly enables the automated calculation and visualization of the cavity size of molecular boxes used in biological applications, for example for the delivery of cancer drugs.

“The CageCavityCalc software uses a novel algorithm that allows calculation of molecular box cavity size and properties such as hydrophobicity and electrostatic potential, providing important information to optimize the design of the molecular box that houses the drugs for their subsequent release into the cell to reach the organism in the most efficient way,” explains Vicente Martí Centelles.

Molecular boxes are also used in other applications such as sensors and molecular recognition, catalysis, etc. The fundamental key to their optimal function lies in their internal cavity to encapsulate host molecules and modulate their properties. “Nowadays, however, it is a challenge to design boxes with specific properties and developing software to predict the properties is essential.” And our work responds to this challenge,” says Vicente Martí Centelles.

According to the IDM researcher, the calculation of molecular properties and cavities has so far required the use of “command line”-based software and parameter adjustments by the user. CageCavityCalc, on the other hand, has a graphical interface that allows non-experts to use the tool without requiring any programming knowledge. Additionally, the cavity calculation is fully automated, so no parameter adjustments are required to perform the calculation.

“The main advantage of the CageCavityCalc software is its efficiency, ease of use and the fact that it is free and open source.” It streamlines cavity calculations, thereby facilitating the development of new functional molecular boxes with the right properties for their various applications. In short, it greatly simplifies the design of these boxes while optimizing their operation,” concludes Vicente Martí Centelles.