Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2009-07-25

Journal: CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

Included Journals: Scopus、ISTIC、SCIE

Volume: 25

Issue: 4

Page Number: 560-563

ISSN: 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.