Chemical Research in Chinese Universities ›› 2009, Vol. 25 ›› Issue (4): 560-563.

• Articles • Previous Articles     Next Articles

Solvent Effect on Conformation of a Cycloheptapeptide, Stylopeptide 1, Evaluated by Molecular Dynamics in Methonal and Aqueous Environments

LIU Xiao-qing, LI Xiao-hui, TENG Hu and XIU Zhi-long*   

  1. Department of Bioscience and Biotechnology, School of Environmental and Biological Science and Technology, Dalian University of Technology, Dalian 116024, P. R. China
  • Received:2008-10-09 Revised:2008-12-29 Online:2009-07-25 Published:2009-10-16
  • Contact: XIU Zhi-long. E-mail: zhlxiu@dlut.edu.cn
  • Supported by:

    Supported by Teaching and Research Award Program for Outstanding Young Teachers in High Education Institutions of Ministry of Education, China(No.NCET-05-0279) and Liaoning Science and Technology Foundation, China(No.2005226008).

Abstract:

Stylopeptide 1 synthesized and isolated from different sources exhibits a large activity difference in inhibitory effect on the growth of a cancer cell. Based on the different amounts of methanol and water during synthesis, isolation and purification of the cyclic peptides, molecular dynamics(MD) was employed to simulate the conformation of stylopeptide 1 in methanol and aqueous environments. The comparative results show that the backbone ring was more rigid in methanol than in water. In methanol, two β-turns and three hydrogen bonds were well conserved throughout the simulation, whereas no hydrogen bonds or turns were preserved in water. The activity difference of stylopeptide 1 seemed to be attributed to the solvent effect on its conformation.

Key words: Cyclic peptide; Methanol; Water; Molecular dynamics