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<p>The investigation of the interactions of small lipophilic molecules (e.g., drugs) with lipid membranes represents an active field of contemporary biophysical research. The determination of their membrane insertion, their distribution within the lipid bilayer, and their effect on lipid membranes themselves hold significant pharmacological importance since the plasma membrane often represents the first contact site for the interaction of a drug with the cell. In this work, we review recent applications of solid-state NMR spectroscopy that have been conducted to study the interaction of lipid membranes with a large variety of small drug-like molecules (e.g., local anesthetics, statins, NSAIDs, kinase inhibitors). We aim to briefly highlight previous research while outlining the promising prospects using experimental and computational methods, including <sup>2</sup>H, <sup>31</sup>P, <sup>1</sup>H magic-angle spinning (MAS) NOESY NMR, and molecular dynamics (MD) simulations, which provide highly useful tools for a comprehensive understanding of these interactions.</p>

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The interaction of small molecules with phospholipid membranes studied by solid-state NMR and molecular dynamics simulation

  • 期刊论文

  • 发表日期：

    2025年7月30日

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  • Ilya A. Khodov,
  • Daniel Huster,
  • Holger A. Scheidt

摘要

The investigation of the interactions of small lipophilic molecules (e.g., drugs) with lipid membranes represents an active field of contemporary biophysical research. The determination of their membrane insertion, their distribution within the lipid bilayer, and their effect on lipid membranes themselves hold significant pharmacological importance since the plasma membrane often represents the first contact site for the interaction of a drug with the cell. In this work, we review recent applications of solid-state NMR spectroscopy that have been conducted to study the interaction of lipid membranes with a large variety of small drug-like molecules (e.g., local anesthetics, statins, NSAIDs, kinase inhibitors). We aim to briefly highlight previous research while outlining the promising prospects using experimental and computational methods, including 2H, 31P, 1H magic-angle spinning (MAS) NOESY NMR, and molecular dynamics (MD) simulations, which provide highly useful tools for a comprehensive understanding of these interactions.