title: Density functional theory studies on the inclusion complexes of cyclic decapeptide with 1-phenyl-1-propanol enantiomers.
abstract: Cyclic peptides are exciting novel hosts for chiral and molecular recognition. In this work, the inclusion complexes of cyclic decapeptide (CDP) with the 1-phenyl-1-propanol enantiomers (E-PP) are firstly studied using the density functional theory (DFT) B3LYP method. Our calculated results indicated that S(-)-1-phenyl-1-propanol (S-PP) could form a more stable inclusion complex with CDP than that of R(+)-1-phenyl-1-propanol (R-PP). The obvious differences in binding energy and thermodynamics data suggest that the cyclic decapeptide could differentiate the two enantiomers. Furthermore, molecular dynamics simulation results have supported the conclusions obtained by DFT. The current investigation shows that cyclic peptide is a desirable host molecule for chiral and molecular recognition.
authors.affiliation: Department of Chemistry, Zhengzhou University, Zhengzhou, Henan Province 450001, People's Republic of China.
authors.forename: Hongge
authors.initials: H
authors.lastname: Zhao
authors.forename: Yanyan
authors.initials: Y
authors.lastname: Zhu
authors.forename: Mingqiong
authors.initials: M
authors.lastname: Tong
authors.forename: Juan
authors.initials: J
authors.lastname: He
authors.forename: Chunmei
authors.initials: C
authors.lastname: Liu
authors.forename: Mingsheng
authors.initials: M
authors.lastname: Tang
mesh_terms: D008958:Models, Molecular; D009842:Oligopeptides / Q000737:chemistry*; D010456:Peptides, Cyclic / Q000737:chemistry*; D020005:Propanols / Q000737:chemistry*; D011485:Protein Binding; D013237:Stereoisomerism; D013816:Thermodynamics
chemical_list: D009842:Oligopeptides; D010456:Peptides, Cyclic; D020005:Propanols; C439395:1-phenylpropanol