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Nucleoside Analog Reverse-Transcriptase Inhibitors in Membrane Environment: Molecular Dynamics Simulations.

Anna Stachowicz-Kuśnierz1, Beata Korchowiec1, Jacek Korchowiec1

  • 1Faculty of Chemistry, Jagiellonian University, Gronostajowa 2, 30-387 Krakow, Poland.

Molecules (Basel, Switzerland)
|September 9, 2023
PubMed
Summary
This summary is machine-generated.

Four nucleoside analog reverse-transcriptase inhibitors show higher affinity for POPG membranes than POPC membranes. Molecular dynamics simulations reveal drug accumulation in phospholipid headgroups, with apricitabine exhibiting deeper membrane penetration.

Keywords:
ATCd4TddCddImolecular dynamics simulationsmonolayer/bilayer model membranesnucleoside reverse-transcriptase inhibitorsphospholipid membranes

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Area of Science:

  • Pharmacology
  • Biophysics
  • Computational Chemistry

Background:

  • Nucleoside analog reverse-transcriptase inhibitors (NRTIs) are crucial in HIV therapy.
  • Understanding NRTI-membrane interactions is vital for drug delivery and efficacy.
  • Phospholipid composition significantly influences drug behavior within biological membranes.

Purpose of the Study:

  • To investigate the membrane interactions of four NRTIs: zalcitabine, stavudine, didanosine, and apricitabine.
  • To compare the affinity of these drugs towards different phospholipid compositions (POPC and POPG).
  • To elucidate the specific binding modes and penetration depths within membrane models.

Main Methods:

  • Molecular dynamics simulations were employed to model drug behavior.
  • Simulations included both bilayer and monolayer membrane models composed of 1-palmitoyl-2-oleoylphosphatidylcholine (POPC) and 1-palmitoyl-2-oleoylphosphatidylglycerol (POPG).
  • Analysis focused on drug-lipid interactions, adsorption sites, and penetration.

Main Results:

  • All four NRTIs demonstrated higher affinity for POPG membranes compared to POPC membranes, attributed to electrostatic interactions.
  • Drugs preferentially accumulated in the polar headgroup region of phospholipids.
  • Two distinct adsorption modes were observed, differing in penetration depth; hydrogen bonding mediated adsorption.
  • Apricitabine showed greater penetration into the hydrophilic headgroup region of both POPC and POPG membranes, influenced by Van der Waals interactions with sulfur atoms.

Conclusions:

  • The phospholipid composition, particularly the presence of anionic lipids like POPG, significantly impacts NRTI membrane affinity.
  • Electrostatic and hydrogen bonding interactions are key drivers of NRTI adsorption to membranes.
  • Apricitabine's unique interaction profile suggests potentially different pharmacokinetic or pharmacodynamic properties compared to other NRTIs studied.