Hits:

Indexed by:期刊论文

Date of Publication:2009-07-25

Journal:CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

Included Journals:SCIE、ISTIC、Scopus

Volume:25

Issue:4

Page Number:560-563

ISSN No.:1005-9040

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

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 I in methanol and aqueous environments. The comparative results show that the backbone ring was more rigid in methanol than in water. In methanol.. two beta-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 I seemed to be attributed to the solvent effect on its conformation.