›› 2011, Vol. 31 ›› Issue (6): 775-.doi: 10.3969/j.issn.1674-8115.2011.06.020

• Original article (Basic research) • Previous Articles     Next Articles

Computer-based molecular structure model analysis of some estrogens

YAN Jun-jie, LU Yang   

  1. Department of Pharmacy, Shanghai Jiaotong University, Shanghai 200025, China
  • Online:2011-06-28 Published:2011-06-27


Objective To explore the structure features of some estrogens, and make supplementation to Schueler rule of estrogen activity. Methods Biomolecular model and computer-based simulation software ChemBio3D Ultra11.0 were employed to observe the three dimensional structure model of common estrogens including steroid estrogen (estradiol) and non-steroidal estrogen (diethylstibestrol), and parameters of molecular distance and conjugate planes were analysed. Results The molecular structure parameters of steroid estrogen were inline with estrogen activity as described by Schueler rule, while some molecular structure parameters of non-steroidal estrogen were not. The angles between the planes of benzene rings and alkene in diethylstibestrol were 56.7° and 72.6°respectively. Conclusion The steroid nuclei of estrogens are important for estrogen activity as described by Schueler rule. The conjugate plane in diethylstibestrol is not coplanar due to intramolecular steric interaction.

Key words: estrogen, structure feature, three-dimensional structure model