Study of the interaction of heavy charged particles with DNA using computational methods

• Grant number: 18/15316-7
• Support Opportunities: Research Grants - Young Investigators Grants - Phase 2
• Start date: May 01, 2019
• End date: April 30, 2024
• Field of knowledge: Physical Sciences and Mathematics - Physics
• Principal Investigator: Mario Antonio Bernal Rodriguez
• Grantee: Mario Antonio Bernal Rodriguez
• Host Institution: Instituto de Física Gleb Wataghin (IFGW). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil
• Associated researchers: Alessandra Tomal ; Alexandre Fontes da Fonseca ; Jean Rinkel ; Ricardo Paupitz Barbosa dos Santos
• Associated research grant: 11/51594-2 - Development of a computational system for the simulation of the interaction of ionizing radiations with the human genetic material, AP.JP
• Associated scholarship(s): 21/04275-0 - Development of chromosome geometrical model based on Hi-C maps, BP.IC; 21/00731-1 - Use of biophysical models for estimating the relative biological effectiveness of isotopes used in Targeted Radionuclide Therapy., BP.DD; 21/00426-4 - Adaptation of geometrical model for simulations in Targeted Radionuclide Therapy, BP.IC; 20/05666-0 - Development of a biophysical model for chromosome aberrations induced by ionizing radiations, BP.PD; 20/02348-8 - Calibration of the REAX force field for the proton-atom interactions, BP.IC

Abstract

The interaction of ionizing particles with DNA leads to the damage of this molecule. This damage is closely related to both the origin and treatment of cancer. In re- cent years, the used of heavy charged particles, such as protons, has increased very fast. Unlike photons and electrons, which have been used in radiation therapy for more than a century, the radiobiology associated to heavy charged particles is not well understood yet. We are proposing here a project for studying the early dam- age induced by these particles in DNA using Monte Carlo simulation and quantum and classical dynamics calculations. This way, we expect to better understand the physico-chemical stage of the DNA damage induced by protons and ±-particles. These calculations should also provide quantitative and qualitative information for improv- ing biophysical models we have developed along the last 15 years, based on the Monte Carlo simulation of the radiation-DNA interaction process. These models allow the estimation of the relative biological effectiveness of different radiation qualities, from photons up to heavy charged particles. Our models can be applied in cancer photon- and ion-based radiation therapy, radiological protection, and targeted radionuclide therapy. (AU)

Scientific publications

(12)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

FRANCIS, Z.; MONTAROU, G.; INCERTI, S.; BERNAL, M.; ZEIN, S. A.. A simulation study of gold nanoparticles localisation effects on radiation enhancement at the mitochondrion scale. PHYSICA MEDICA-EUROPEAN JOURNAL OF MEDICAL PHYSICS, v. 67, p. 148-154, NOV 2019. (11/51594-2, 18/15316-7, 15/21873-8)

SHIN, WOOK-GEUN; SAKATA, DOUSATSU; LAMPE, NATHANAEL; BELOV, OLEG; TRAN, NGOC HOANG; PETROVIC, IVAN; RISTIC-FIRA, ALEKSANDRA; DORDEVIC, MILOS; BERNAL, MARIO A.; BORDAGE, MARIE-CLAUDE; et al. A Geant4-DNA Evaluation of Radiation-Induced DNA Damage on a Human Fibroblast. CANCERS, v. 13, n. 19, OCT 2021. (18/15316-7, 15/21873-8, 11/51594-2, 20/08647-7)

BERNAL, MARIO A.; LIENDO, JACINTO A.; INCERTI, SEBASTIEN; FRANCIS, ZIAD; TRAN, HOANG N.. Experimental cross sections for water ionization due to the impact of light ions-A review. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIO, v. 517, p. 10-pg., 2022-04-15. (11/51594-2, 18/15316-7, 15/21873-8, 20/08647-7)

DE FARIA, JHAISON C.; PAUPITZ, RICARDO; VAN DUIN, ADRI C. T.; BERNAL, MARIO A.. Evaluation of the Reax Force-Field for Studying the Collision of an Energetic Proton with the DNA. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 18, n. 11, p. 9-pg., 2022-11-08. (11/51594-2, 18/15316-7, 15/21873-8, 20/08647-7)

LI, WEI BO; STANGL, STEFAN; KLAPPROTH, ALEXANDER; SHEVTSOV, MAXIM; HERNANDEZ, ALICIA; KIMM, MELANIE A.; SCHUEMANN, JAN; QIU, RUI; MICHALKE, BERNHARD; BERNAL, MARIO A.; et al. Application of High-Z Gold Nanoparticles in Targeted Cancer Radiotherapy-Pharmacokinetic Modeling, Monte Carlo Simulation and Radiobiological Effect Modeling. CANCERS, v. 13, n. 21, NOV 2021. (15/21873-8, 20/08647-7, 11/51594-2, 18/15316-7)

DE FARIA, JHAISON C.; PAUPITZ, RICARDO; VAN DUIN, ADRI C. T.; BERNAL, MARIO A.. Evaluation of the Reax Force-Field for Studying the Collision of an Energetic Proton with the DNA. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. N/A, p. 9-pg., 2022-10-28. (15/21873-8, 20/08647-7, 18/15316-7, 11/51594-2)

SENIWAL, BALJEET; BERNAL, MARIO A.; FONSECA, TELMA C. F.. Microdosimetric calculations for radionuclides emitting beta and alpha particles and Auger electrons. Applied Radiation and Isotopes, v. 166, DEC 2020. (18/15316-7, 15/21873-8, 11/51594-2)

SAKATA, DOUSATSU; HIRAYAMA, RYOICHI; SHIN, WOOK-GEUN; BELLI, MAURO; TABOCCHINI, MARIA A.; STEWART, ROBERT D.; BELOV, OLEG; BERNAL, MARIO A.; BORDAGE, MARIE-CLAUDE; BROWN, JEREMY M. C.; et al. Prediction of DNA rejoining kinetics and cell survival after proton irradiation for V79 cells using Geant4-DNA. PHYSICA MEDICA-EUROPEAN JOURNAL OF MEDICAL PHYSICS, v. 105, p. 9-pg., 2022-12-20. (18/15316-7, 15/21873-8, 20/08647-7, 11/51594-2)

TANG, NICOLAS; BUENO, MARTA; MEYLAN, SYLVAIN; PERROT, YANN; TRAN, HOANG N.; FRENEAU, AMELIE; DOS SANTOS, MORGANE; VAURIJOUX, AURELIE; GRUEL, GAETAN; BERNAL, MARIO A.; et al. Assessment of Radio-Induced Damage in Endothelial Cells Irradiated with 40 kVp, 220 kVp, and 4 MV X-rays by Means of Micro and Nanodosimetric Calculations. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v. 20, n. 24, DEC 2019. (11/51594-2, 18/15316-7, 15/21873-8)

ZABIHI, AZAM; TELLO, JOHN; INCERTI, SEBASTIEN; FRANCIS, ZIAD; FOROZANI, GHASEM; SEMSARHA, FARID; MOSLEHI, AMIR; BERNAL, MARIO A.. Determination of fast neutron RBE using a fully mechanistic computational model. Applied Radiation and Isotopes, v. 156, FEB 2020. (11/51594-2, 18/15316-7, 15/21873-8)

SANTIAGO, JOAO; DE FARIA, JHAISON C.; SAN-MIGUEL, MIGUEL; BERNAL, MARIO A.. A TD-DFT-Based Study on the Attack of the OH center dot Radical on a Guanine Nucleotide. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, v. 23, n. 17, p. 9-pg., 2022-09-01. (20/02348-8, 18/15316-7, 15/21873-8, 20/08647-7, 11/51594-2)

DE FARIA, JHAISON C.; SANTIAGO, JOAO; FRANCIS, ZIAD; BERNAL, MARIO A.. Time-Dependent Density-Functional Theory for Determining the Electron-Capture Cross Section for Protons Impacting on Atoms and Molecules. Journal of Physical Chemistry A, v. 127, n. 11, p. 7-pg., 2023-03-14. (15/21873-8, 18/15316-7, 11/51594-2, 20/08647-7)