Back to Search
Start Over
Evaluation of F-18 FDG radiopharmaceuticals through Molecular Docking and radiation effects
- Source :
- Applied Radiation and Isotopes. 191:110553
- Publication Year :
- 2023
- Publisher :
- Elsevier BV, 2023.
-
Abstract
- Fluorodeoxyglucose (FDG), marked with the most used Positron Emission Tomography (PET) radiopharmaceutical Fluorine-18 (F-18), is a glucose analog and is taken to living cells through membrane glucose carriers. F-18 FDG involvement in tissue is proportional to glucose use. In many cancers, there is increased glucose use due to increased gluten expression and hexokinase activity. F-18 FDG PET is a proven method for diagnosis, staging, re-staging, and evaluation of treatment response in oncology. The purpose of this study is to find the effect of ionizing radiation on proteins in the mechanism of action of FDG and determine to Molecular mechanisms of F-18 FDG accumulation in metabolism. In the study, two different models were used together, the first method, the study was Molecular Docking method for modeling molecules deconstructed and the structure of FDG was energy minimized by utilizing the density functional theory, and the B3LYP functional was used with 6-311G basis set. The second method was the Monte Carlo method for modeling ionizing radiation interactive with the potential routes of FDG metabolism within the cell. It was determined that the Gibbs free energy (?G) change was compatible with the ionizing radiation factors for binding of FDG to the aphthous regions of Glucose-6-phosphate isomerase (G1), hexokinase (G2), and glucose transporter-1 (G3) were selected. In this study, the strong binding of FDG to protein influences the effect of radiation on the active site of enzymes. The G1 and G3 shown in the study interacted with only one charged amino acid FDG, and the absence of an aromatic residue around it can be considered among the results of this study as the cause of the low protective effect against ionizing radiation. © 2022 Elsevier Ltd<br />None.
- Subjects :
- positron emission tomography
Nuclear physics
Temel Bilimler (SCI)
Radiation effects
drug protein binding
PR
Docking
Hexokinase
Probability density function
Molecular radiation
MAC
Radiation
Temel Bilimler
Physics
Zeff
Monte Carlo methods
Fluorodeoxyglucose
Fluorine-18
NÜKLEER BİLİMİ VE TEKNOLOJİSİ
Hexokinases
radiopharmaceutical agent
Monte Carlo method
Molecular Docking Simulation
fluorodeoxyglucose f 18
Natural Sciences (SCI)
Physical Sciences
enzyme active site
Gibbs free energy
Natural Sciences
NUCLEAR SCIENCE & TECHNOLOGY
Radyasyon
Ionizing radiation
FDG
Molecular modeling
Fizik
Binding energy
Isotherms
Article
Fluorodeoxyglucose F18
glucose transporter 1
glucose 6 phosphate isomerase
drug screening
Free energy
density functional theory
MSP
Proteins
molecular docking
Nükleer Fizik
Positron emission tomography radiopharmaceuticals
drug structure
Glucose
Fizik Bilimleri
Radiopharmaceuticals
metabolism
Subjects
Details
- ISSN :
- 09698043
- Volume :
- 191
- Database :
- OpenAIRE
- Journal :
- Applied Radiation and Isotopes
- Accession number :
- edsair.doi.dedup.....b77bbd75ddfe40523d14ac4a69b3b343