Comparative Perturbation Effects Exerted by the Influenza A M2 WT Protein Inhibitors Amantadine and the Spiro[pyrrolidine-2,2'-adamantane] Variant AK13 to Membrane Bilayers Studied Using Biophysical Experiments and Molecular Dynamics Simulations.

@article{Konstantinidi2018ComparativePE,
  title={Comparative Perturbation Effects Exerted by the Influenza A M2 WT Protein Inhibitors Amantadine and the Spiro[pyrrolidine-2,2'-adamantane] Variant AK13 to Membrane Bilayers Studied Using Biophysical Experiments and Molecular Dynamics Simulations.},
  author={Athina Konstantinidi and Nikolaos Naziris and Maria Chountoulesi and Sophia Kiriakidi and Barbara Sartori and Dimitris Kolokouris and Heinz Amentisch and Gregor Mali and Dimitrios Ntountaniotis and Costas Demetzos and Thomas M. Mavromoustakos and Antonios Kolocouris},
  journal={The journal of physical chemistry. B},
  year={2018},
  volume={122 43},
  pages={
          9877-9895
        }
}
Aminoadamantane drugs are lipophilic amines that block the membrane-embedded influenza A M2 WT (wild type) ion channel protein. The comparative effects of amantadine ( Amt) and its synthetic spiro[pyrrolidine-2,2'-adamantane] (AK13) analogue in dimyristoylphosphatidylcholine (DMPC) bilayers were studied using a combination of experimental biophysical methods, differential scanning calorimetry (DSC), X-ray diffraction, solid-state NMR (ssNMR) spectroscopy, and molecular dynamics (MD) simulations… 
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Influenza A M2 Spans the Membrane Bilayer, Perturbs its Organization and Differentiates the Effect of Amantadine and Spiro[pyrrolidine-2,2'-adamantane] AK13 on Lipids
The investigation and observations made for the M2TM, excess aminoadamantane ligands in DMPC were made using the simpler version of biophysical methods including SDC, SAXS and WAXS, MD simulations…
The boundary lipid around DMPC-spanning influenza A M2 transmembrane domain channels: Its structure and potential for drug accommodation.
Chemical Probes for Blocking of Influenza A M2 WT and S31N Channels.
TLDR
In the active M2 S31N blockers 1 and 6, the phenyl and isoxazolyl head groups achieve a deeper binding position, corresponding to high kon / low koff and high koff measured rate constants, compared to inactive 2-5, which have much lower kon and higher koff.
(2-Hydroxy-4-methoxy)benzyl Aminoadamantane Conjugates as Probes to Investigate Specificity Determinants in Blocking Influenza M2 S31N and M2 WT Channels with Binding Kinetics and Simulations
<p>In an attempt to synthesize potent blockers of the influenza A M2 S31N proton channel with modifications of amantadine, we used MD simulations and MM-PBSA calculations to project binding modes of…
Supramolecules in Drug Discovery and Drug Delivery: Methods and Protocols
TLDR
This chapter shows a protocol for the preparation of drug:CDcomplex delivery systems, which are enhancing bioavailability and solving problems of absorption for poorly soluble lipophilic drugs by forming water-soluble inclusion complexes.
A Differential Scanning Calorimetry (DSC) Experimental Protocol for Evaluating the Modified Thermotropic Behavior of Liposomes with Incorporated Guest Molecules.
TLDR
A protocol for DSC measurements onliposomal systems with incorporated guest molecules is described and a prediction of the behavior of potential future drug delivery liposomal platforms is predicted.
Chimeric Stimuli-Responsive Liposomes as Nanocarriers for the Delivery of the Anti-Glioma Agent TRAM-34
TLDR
The chimeric nanoplatforms presented herein have shown promise for biomedical applications so far and should be further studied in terms of their ability to deliver TRAM-34 and other therapeutic molecules to glioblastoma cells.
Insights into molecular mechanism of action of citrus flavonoids hesperidin and naringin on lipid bilayers using spectroscopic, calorimetric, microscopic and theoretical studies

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