Monte Carlo simulations guided by imaging to predict the in vitro ranking of radiosensitizing nanoparticles

Abstract

This article addresses the in silico–in vitro prediction issue of organometallic nanoparticles (NPs)-based radiosensitization enhancement. The goal was to carry out computational experiments to quickly identify efficient nanostructures and then to preferentially select the most promising ones for the subsequent in vivo studies. To this aim, this interdisciplinary article introduces a new theoretical Monte Carlo computational ranking method and tests it using 3 different organometallic NPs in terms of size and composition. While the ranking predicted in a classical theoretical scenario did not fit the reference results at all, in contrast, we showed for the first time how our accelerated in silico virtual screening method, based on basic in vitro experimental data (which takes into account the NPs cell biodistribution), was able to predict a relevant ranking in accordance with in vitro clonogenic efficiency. This corroborates the pertinence of such a prior ranking method that could speed up the preclinical development of NPs in radiation therapy.

Keywords:

• biomedical applications of radiations
• computer simulation
• nanomedicine
• virtual screening

Acknowledgments

This work was supported by the research funds of the French Ligue Nationale Contre le Cancer, Région Lorraine and Euronanomed II project PhotoBrain. We would like to thank the microscopy platform “Service Commun de Microscopie” (Université de Lorraine, Campus Biologie Santé, Vandoeuvre-lès-nancy, France) and the Institut Lumière Matière (UMR 5306, Villeurbanne, France) for their highly appreciated help in the measurement of TEM and ICP-OES data.

Disclosure

The authors report no conflicts of interest in this work.