Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Deglycosylation induces a novel distal conformation in the mannose receptor CD206.

Scientific reports·2026
Same author

Pharmacological inhibition of Trypanosoma cruzi aldo-keto reductase (TcAKR) and its effect on benznidazole resistance.

Biochimica et biophysica acta. General subjects·2025
Same author

Insight from atomistic molecular dynamics simulations into the supramolecular assembly of the aldo-keto reductase from Trypanosoma cruzi.

Journal of molecular modeling·2024
Same author

Molecular dynamics study of the mechanical properties of drug loaded model systems: A comparison of a polymersome with a bilayer.

The Journal of chemical physics·2023
Same author

Depletion of Mannose Receptor-Positive Tumor-associated Macrophages via a Peptide-targeted Star-shaped Polyglutamate Inhibits Breast Cancer Progression in Mice.

Cancer research communications·2023
Same author

A Comprehensive Literature Review on Cardioprotective Effects of Bioactive Compounds Present in Fruits of <i>Aristotelia chilensis</i> Stuntz (Maqui).

Molecules (Basel, Switzerland)·2022

Related Experiment Video

Updated: Mar 15, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.4K

Naratriptan aggregation in lipid bilayers: perspectives from molecular dynamics simulations.

Irene Wood1,2, Mónica Pickholz3,4

  • 1Instituto de Nanobiotecnología (NANOBIOTEC), Universidad de Buenos Aires, CONICET, Junin 956 CP 1113, Buenos Aires, Argentina.

Journal of Molecular Modeling
|August 26, 2016
PubMed
Summary

Molecular dynamics simulations reveal naratriptan

Keywords:
Lipid bilayerMolecular dynamicsNaratriptanPOPC

More Related Videos

In Vitro Assay for Studying the Aggregation of Tau Protein and Drug Screening
09:49

In Vitro Assay for Studying the Aggregation of Tau Protein and Drug Screening

Published on: November 20, 2018

20.0K
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

2.6K

Related Experiment Videos

Last Updated: Mar 15, 2026

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

3.4K
In Vitro Assay for Studying the Aggregation of Tau Protein and Drug Screening
09:49

In Vitro Assay for Studying the Aggregation of Tau Protein and Drug Screening

Published on: November 20, 2018

20.0K
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

2.6K

Area of Science:

  • Computational chemistry
  • Biophysics
  • Pharmacology

Background:

  • Understanding drug-membrane interactions is crucial for pharmacology.
  • Naratriptan is a medication used to treat migraines.
  • 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidyl-choline (POPC) is a common phospholipid in cell membranes.

Purpose of the Study:

  • To investigate the interaction of naratriptan with POPC bilayers using molecular dynamics simulations.
  • To explore the behavior of both neutral and protonated naratriptan states within the membrane environment.
  • To elucidate the impact of naratriptan on bilayer organization and dynamics.

Main Methods:

  • Molecular dynamics simulations were employed.
  • Simulations considered both neutral and protonated ionization states of naratriptan.
  • Different initial conditions were used to explore various interaction scenarios.

Main Results:

  • Naratriptan partitioned to the bilayer/water interface when initially placed in water, with limited access to the hydrophobic core.
  • Both neutral and protonated naratriptan self-aggregated within the lipid tails when placed inside the bilayer.
  • Protonated naratriptan formed pore-like structures, facilitating water transport.

Conclusions:

  • Naratriptan's interaction with POPC bilayers is dependent on its initial placement and ionization state.
  • The protonated form of naratriptan can disrupt membrane integrity by forming water channels.
  • Computer simulations provide valuable insights into drug-membrane interactions, especially for species difficult to study experimentally.