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Dr. Ibrahim Abdelghafar Elsayed Khalifa :: Publications: |
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| Title: | Position and Orientation of Gallated Proanthocyanidins in Lipid Bilayer Membranes: Influence of Polymerization Degree and Linkage Type |
| Authors: | Wei Zhu, Ibrahim Khalifa, Jinming Peng & Chunmei Li |
| Year: | 2017 |
| Keywords: | gallated proanthocyanidins, polymerization degree, linkage type, molecular dynamic simulation, lipid bilayer |
| Journal: | Journal of Biomolecular Structure and Dynamics |
| Volume: | Not Available |
| Issue: | Not Available |
| Pages: | 1-14 |
| Publisher: | Taylor & Francis |
| Local/International: | International |
| Paper Link: | |
| Full paper | Not Available |
| Supplementary materials | Not Available |
| Abstract: |
It is well known that the biological activity of gallated proanthocyanidins (PAs) is highly structure-dependent. Polymerization degree (DP) and linkage types affect their biological activity greatly. Positions and orientations of gallated PAs in lipid bilayer reveal their structure-function activity at the molecular level. The present work aimed at determining the locations and orientations of epigallocatechin-3-gallate (EGCG) and its derivatives: A-type and B-type EGCG dimers and trimers in 1-palmitoyl-2-oleoyl phosphatidylcholine (POPC) and 1-palmitoyl-2-oleoyl phosphatidylethanolamine (POPE) lipid bilayer via molecular dynamic (MD) simulations. The results showed that EGCG and its derivatives localized in the lipid bilayer or on the bilayer/water interface. Their penetration depths and orientations depended on both DP and linkage types. The penetration depths decreased with the increase of DP, sequencing to be EGCG > EGCG dimers > EGCG trimers. Spatially stretched A-type PAs could form more hydrogen bonds (H-bonds) with deep oxygen atoms of lipid bilayer and have higher affinity to the lipid bilayer than B-type PAs. Our results will provide an explicit evidence for PAs’ distinct biological activities. |
