(1) Department of Chemistry, Zhengzhou University, Zhengzhou, Henan Province, 450001, People’s Republic of China;
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.