Computational modeling of praziquantel drug release from montmorillonite clay using enhanced sampling method

Resumen

A good drug delivery system is an important part of any new drug development process. In fact, an efficient delivery system would help optimizing the drug pharmacological effects and reducing its adverse reactions. We examine here the case of the drug of choice for the treatment of the schistosomiasis disease. This molecule is poorly soluble in water and its efficacy would benefit from an improved dosage and an accelerated release of the drug. One of us has investigated experimentally the possibility of using clay minerals as excipients for praziquantel. These studies have shown that these low-cost biocompatible materials lead to an increased solubility and an improved dissolution profile. In this presentation, we study computationally the praziquantel release from montmorillonite clay, with the aim of better understanding the dissolution process and to improve drug delivery, guide new experimental studies, and possibly replace them. Eventually we would like to establish well defined computational strategy to alleviate the need for time consuming experiments for the study of drug delivery from clays.