CRCU

Chemical Research in Chinese Universities ›› 2003, Vol. 19 ›› Issue (3): 340-343.

• Articles • Previous Articles     Next Articles

The Relationship Between Relative Hydration Free Energies of 99mTcON2S2 Complexes and Their Brain Uptakes

SONG Wei1, XUE Ying1, CHEN Wei-zu1, WANG Cun-xin1, JIA Hong-mei2, LIU Bo-li2   

  1. 1. College of Life Science and Bioengineering, Beijing University of Technology, Beijing 100022, P. R. China;
    2. Department of Chemistry, Beijing Normal University, Beijing 100875, P. R. China
  • Received:2002-09-26 Online:2003-08-24 Published:2011-08-06
  • Supported by:

    Supported by the National Natural Science Foundation of China(No.30170230, 10174005 and 20071005) and Beijing Natural Science Foundation(No.5032002).

PDF (PC)

Abstract: A thermodynamic integration dual-transform method was firstly applied to calculating the relative hydration free energies of 99mTcO-N2S2 complexes. The relationship between the brain uptakes(B.U.) of 99mTcO-N2S2 complexes with different substituted functional groups and their relative hydration free energies was investigated. The simulation results show that the experiment brain uptake(B.U.) data are strongly influenced by the relative hydration free energies of 99mTcO-N2S2 complexes, thus the simulations can provide the useful information for the medicine design of 99mTc brain imaging agents.

Key words: Molecular modeling, 99mTcO-N2S2 complex, Brain uptakes, Hydration free energy