title: 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.
authors.affiliation: Unité de Physique Médicale, CHR Metz-Thionville, Ars-Laquenexy; Université de Lorraine; CRAN, UMR 7039, CNRS, Vandoeuvre-lès-Nancy.
authors.forename: Paul
authors.initials: P
authors.lastname: Retif
authors.affiliation: Université de Lorraine; CRAN, UMR 7039, CNRS, Vandoeuvre-lès-Nancy.
authors.forename: Aurélie
authors.initials: A
authors.lastname: Reinhard
authors.affiliation: Université de Lorraine; CRAN, UMR 7039, CNRS, Vandoeuvre-lès-Nancy.
authors.forename: Héna
authors.initials: H
authors.lastname: Paquot
authors.affiliation: Université de Lorraine; CRAN, UMR 7039, CNRS, Vandoeuvre-lès-Nancy.
authors.forename: Valérie
authors.initials: V
authors.lastname: Jouan-Hureaux
authors.affiliation: Université de Lorraine; CRAN, UMR 7039, CNRS, Vandoeuvre-lès-Nancy.
authors.forename: Alicia
authors.initials: A
authors.lastname: Chateau
authors.affiliation: Institut Lumière Matière, UMR 5306, CNRS, Villeurbanne.
authors.forename: Lucie
authors.initials: L
authors.lastname: Sancey
authors.affiliation: Université de Lorraine; CRAN, UMR 7039, CNRS, Vandoeuvre-lès-Nancy.
authors.forename: Muriel
authors.initials: M
authors.lastname: Barberi-Heyob
authors.affiliation: Université de Lorraine; CRAN, UMR 7039, CNRS, Vandoeuvre-lès-Nancy.
authors.forename: Sophie
authors.initials: S
authors.lastname: Pinel
authors.affiliation: Université de Lorraine; CRAN, UMR 7039, CNRS, Vandoeuvre-lès-Nancy; INRIA-BIGS & CRAN, Université de Lorraine, Vandoeuvre-lès-Nancy Cedex, France.
authors.forename: Thierry
authors.initials: T
authors.lastname: Bastogne
mesh_terms: D003198:Computer Simulation; D005909:Glioblastoma / Q000000981:diagnostic imaging* / Q000473:pathology*; D006801:Humans; D066298:In Vitro Techniques; D046529:Microscopy, Electron, Transmission; D009010:Monte Carlo Method; D053758:Nanoparticles / Q000008:administration & dosage* / Q000737:chemistry; D049329:Nanostructures / Q000737:chemistry; D011838:Radiation-Sensitizing Agents / Q000493:pharmacokinetics*; D014018:Tissue Distribution; D014407:Tumor Cells, Cultured
chemical_list: D011838:Radiation-Sensitizing Agents
keywords: biomedical applications of radiations; computer simulation; nanomedicine; virtual screening