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论文类型：期刊论文

发表时间：2009-07-25

发表刊物：CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

收录刊物：SCIE、ISTIC、Scopus

卷号：25

期号：4

页面范围：560-563

ISSN号：1005-9040

关键字：Cyclic peptide; Methanol; Water; Molecular dynamics

摘要：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.