Quantitative Structure Property Relationship of log<i>P</i> for Radiopharmaceutical Technetium and Rhenium Complexes by using Molecular Dynamics Calculations

Abstract

We have developed a novel molecular modelling technique for radiopharmaceutical Tc and Re complexes combined with molecular mechanics (MM) and molecular dynamics indicate that a quantitative structure property relationship (QSPR) was obtained, which relates the internal energy difference between the Tc/Re-DMSA derivatives in the water phase and that in 1-octanol phase with the experimental logP value.