Τμήμα Χημείας

Partial Interdigitation of Lipid Bilayers

Αγγλικά

A methodology has been developed to detect partial interdigitation of lipid
bilayers when a bioactive molecule is intercalated between the polar, interface, or
hydrophobic segments. This methodology uses the easily accessible differential scanning
calorimetry (DSC) technique as a screening one and the increase of DH due to the
incorporated drug in lipid bilayers as a diagnostic thermodynamic parameter. The combined
use of X-ray diffraction and Raman spectroscopy complement and confirm the provided by
DSC information as it is shown in three classes of molecules, namely AT1 antagonists, vinca
alkaloids, and anesthetic steroids. For the two classes of molecules, AT1 antagonists and
vinca alkaloids, their presence in lipid bilayers results in the increase of DH and it is
accompanied by the increase of trans:gauche ratio and the decrease of d-spacing as depicted
by Raman spectroscopy and small-angle X-ray diffraction correspondingly, confirming the
predictive ability of DSC experiments. When an anesthetic steroid is incorporated in lipid
bilayers, neither increase of DH nor decrease of d-spacing was observed, confirming again the
DSC results that show the absence of partial interdigitation of this class of molecules.
Molecular dynamics simulations have been carried out for a representative system [(5S)-1-
benzylo-5-(1H-benzimidazol-1-ylo-methylo)-2-pyrrolidinone (MMK3) ligands at 1,2-
dimyristoyl-sn-glycero-3-phosphocholine (DMPC) lipid bilayer], and the results confirmed
the experimental findings. The change of distance at z-axis of oxygen atoms at head group of
lipid molecule has been measured throughout the simulations. Statistical analysis has shown

8.8 A˚ interdigitation. Derived computational results are encouraging and can be performed
to another ligand/lipid system. The development of a theoretical methodology will lead to
advance the field and save a valuable time and effort

2011

T. Mavromoustakos, P. Chatzigeorgiou, C. Koukoulitsa, S. Durdagi

International Journal of Quantum Chemistry

Wiley Online Library

111

6

1172-1183

partial interdigitation; lipid bilayers; DSC; Raman spectroscopy; MD simulation

Θετικές Επιστήμες

https://doi.org/https://doi.org/10.1002/qua.22610

https://doi.org/10.1002/qua.22610

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