METADRUG - Drug release metadynamics simulations with natural micro- and nanostructured excipients

Finding the most efficient compounds to modify the release kinetics profiles of drugs in the body is one of the challenges in the pharmaceutical industry. The research on adsorption and diffusion of organic compounds on the surface or inside clay nanoparticles is highly relevant. The EU-funded METADRUG project aims to apply a unique enhanced sampling metadynamics computational tool to analyse and predict the pharmaceutical properties of the drug–compound interaction. A computational strategy will be defined to reproduce known drug release kinetics in drug–clay complexes followed by a program to predict unknown release kinetics of relevant drugs from laminar, porous and nanotubular clays, contributing to the development of new drug delivery systems and novel analysis methods in pharmaceutical technology.