Quantitative Structure Property Relationship of logP for Radiopharmaceutical Technetium and Rhenium Complexes by using Molecular Dynamics Calculations


Quantitative Structure Property Relationship of logP for Radiopharmaceutical Technetium and Rhenium Complexes by using Molecular Dynamics Calculations

Yoshizuka, K.; Pietzsch, H.-J.; Seifert, S.; Stephan, H.

We have developed a novel molecular modelling technique for radiopharmaceutical Tc and Re complexes combined with molecular mechanics (MM) and molecular dynamics (MD) for estimating the partition coefficient of these complexes between water and l-octanol (logP). The field force parameters developed with a MM program, "MOMEC" were fitted to all relevant X-ray crystal structures of [99mTcO(DMSA)2]- and [188ReO(DMSA)2]- (DMSA: dimercaptosuccinic acid). The force field parameters were transferred to those in a MD program, "Material Explorer". The MD simulations also indicate that a quantitative structure property relationship (QSPR) was optained, which relates the internal energy difference between the Tc/Re-DMSA derivatives in the water phase and that in l-octanol phase with the experimental logP value.

  • Open Access Logo Solvent Extraction Research and Development 20(2013), 15-27

Permalink: https://www.hzdr.de/publications/Publ-19153
Publ.-Id: 19153