Journal of Molecular Modeling

, Volume 18, Issue 3, pp 851–858 | Cite as

Density functional theory studies on the inclusion complexes of cyclic decapeptide with 1-phenyl-1-propanol enantiomers

Original Paper
First Online:
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Accepted:

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.

Keywords

Chiral recognition Cyclic peptide 1-phenyl-1-propanol Inclusion complex 
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Notes

Acknowledgments

The work described in this paper was supported by the National Natural Science Foundation of China (No. 21001095) and China Postdoctoral Science Foundation (No. 20100480858).

Supplementary material

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894_2011_1119_MOESM2_ESM.exe (3.8 mb)
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Copyright information

© Springer-Verlag 2011

Authors and Affiliations

  1. 1.Department of ChemistryZhengzhou UniversityZhengzhouPeople’s Republic of China

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