AI Article Synopsis
- Understanding the kinetics and thermodynamics of chemical interactions at the phospholipid bilayer is essential for drug-delivery development.
- Researchers employed molecular dynamics simulations and SHG spectroscopy to investigate how the small organic cation, malachite green, interacts with DOPG liposomes in water under varying temperatures.
- The study found that adsorption is exothermic and increases entropy, with faster molecular transport at higher temperatures, and the MD simulations matched well with experimental data.
Article Abstract
A fundamental understanding of the kinetics and thermodynamics of chemical interactions at the phospholipid bilayer interface is crucial for developing potential drug-delivery applications. Here we use molecular dynamics (MD) simulations and surface-sensitive second harmonic generation (SHG) spectroscopy to study the molecular adsorption and transport of a small organic cation, malachite green (MG), at the surface of 1,2-dioleoyl--glycero-3-phospho-(1'--glycerol) (DOPG) liposomes in water at different temperatures. The temperature-dependent adsorption isotherms, obtained by SHG measurements, provide information on adsorbate concentration, free energy of adsorption, and associated changes in enthalpy and entropy, showing that the adsorption process is exothermic, resulting in increased overall entropy. Additionally, the molecular transport kinetics are found to be more rapid under higher temperatures. Corresponding MD simulations are used to calculate the free energy profiles of the adsorption and the molecular orientation distributions of MG at different temperatures, showing excellent agreement with the experimental results.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8474114 | PMC |
| http://dx.doi.org/10.1021/acs.jpcb.1c04263 | DOI Listing |
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