NDLI: A Simulation on the Complexation of Cyclodextrins with Phospholipid Headgroups

Content Provider	Springer Nature Link
Author	Yu, Yan Min Cai, Wensheng Shao, Xueguang
Copyright Year	2006
Abstract	The inclusion complexes of α-, β- and γ-cyclodextrin (CD) with three isolated phospholipid (PI – phosphatidylinositol; PS – phosphatidylserine; and PE – phosphatidylethanolamine) headgroups were studied using a flexible docking algorithm FDOCK based on molecular mechanics (CFF91 force filed). In the three phospholipid headgroups, PI headgroup exhibits the strongest affinity for CD, and the affinity of PS headgroup is greater than that of PE headgroup. By investigating the energy distribution and the complex structure in the inclusion procedure, it can be found that the van der Waals force is the main driving force responsible for the complexation. For the α-CD complex of PI headgroup, more than one inclusion complex should coexist due to the steric hindrance, which is reasonably consistent with the experimental results. Furthermore, analyses of the complex of PS and PE headgroup with α-CD also show that two or three possible complexes may appear in the inclusion process, and the complex structure with full inclusion is of the lowest energy and should be the most stable structure in the mixture. For β-␣and γ-CD, the energies of the most stable complexes structures for the three phospholipids headgroups were also discussed.
Starting Page	225
Ending Page	235
Page Count	11
File Format	PDF
ISSN	09230750
Journal	Journal of Inclusion Phenomena and Macrocyclic Chemistry
Volume Number	56
Issue Number	1-2
e-ISSN	15731111
Language	English
Publisher	Kluwer Academic Publishers
Publisher Date	2006-03-29
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	cyclodextrin flexible docking algorithm inclusion complex molecular mechanics phospholipid headgroup Crystallography Food Science Organic Chemistry
Content Type	Text
Resource Type	Article
Subject	Chemistry Condensed Matter Physics Food Science

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