SAMOP 2023 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

MO: Fachverband Molekülphysik

MO 22: Theoretical and Computational Molecular Physics

MO 22.5: Talk

Friday, March 10, 2023, 12:15–12:30, F142

Analysis of the dopamine D2 receptors interaction with three radiopharmaceuticals using molecular dynamics techniques — Nastasia-Sanda Moldovean-Cioroianu, •Diana-Gabriela Timaru, and Vasile Chis — Babes-Bolyai University, Faculty of Physics, Cluj-Napoca, Romania

It is widely known that the dopamine neurotransmitter and its receptors play a pivotal role in neuronal signal transduction and other metabolic processes. Using molecular dynamics (MD) techniques, this study seeks to find and describe the optimal binding positions between the D2 dopamine receptor (D2DR) and three [11C]-labeled synthetic compounds: [11C]-FLB 457, raclopride ([11C]-RACL), and halobenzazepine ([11C]-SCH).

Previous research has demonstrated that the FLB 457 molecule has a high affinity for the D2 dopamine subunit. In addition, [11C]-tagged RACL is already employed as a PET scan radiotracer.

Our analysis showed, in good agreement with experimental results, that RACL ligand bound at the upper portion of the D2 dopamine receptor had the highest interaction energy patterns. In addition, these discoveries pave the path for future research. Perspectives include more MD studies as well as thorough production time and free energy estimates. The same set of radiopharmaceuticals will be docked in the receptor’s top pocket, with the D2DR structure encased in a DOPC/phospholipid bilayer membrane.