Influence of Membrane Composition on the Passive Membrane Penetration of Industrially Relevant NSO-Heterocycles.

Zsófia Borbála Rózsa, Tamás Horváth, Béla Viskolcz, Milán Szőri

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Article in International journal of molecular sciences, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 · Who and what money

Authors and funding

4 authors.

Zsófia Borbála RózsaInstitute of Chemistry, University of Miskolc, Egyetemváros A/2, H-3515 Miskolc, Hungary.ORCID 0000-0002-7881-7921

Tamás HorváthInstitute of Chemistry, University of Miskolc, Egyetemváros A/2, H-3515 Miskolc, Hungary.

Béla ViskolczInstitute of Chemistry, University of Miskolc, Egyetemváros A/2, H-3515 Miskolc, Hungary.ORCID 0000-0002-0777-9569

Milán SzőriInstitute of Chemistry, University of Miskolc, Egyetemváros A/2, H-3515 Miskolc, Hungary.ORCID 0000-0003-4895-0999

Funding

Hungary's National Recovery and Resilience Plan RRF-2.3.1-21-2022-00014National Research, development and Innovation Fund TKP2021-NVA-14National Research, Development and Innovation Fund TNI/1648-19/2024National Research, Development and Innovation Fund TNI/1648-61/2024

6 · The paper itself

Abstract

This study investigates how phospholipid headgroups influence passive membrane penetration and structural impact of four nitrogen-, sulfur-, and oxygen-containing heterocycles (NSO-HETs)-N-methyl-2-pyrrolidone (PIR), 1,4-dioxane (DIOX), oxane (OXA), and phenol (PHE). Using all-atom molecular dynamics simulations combined with Accelerated Weight Histogram free energy calculations, the passive transport of NSO-HETs across DPPC, DPPE, DPPA, and DPPG bilayers was characterized. DPPG showed the highest membrane affinity, increasing permeability (logP

Indexed as

Heterocyclic CompoundsLipid BilayersDioxanesMolecular Dynamics SimulationOxygenPermeabilityPhospholipidsPyrrolidinones1,4-dioxaneDioxanesHeterocyclic CompoundsLipid BilayersN-methylpyrrolidoneOxygenPhospholipidsPyrrolidinonesAWHlipid bilayersmembrane compositionmolecular dynamicsNSO heterocyclespassive membrane penetration

Identifiers

PMID40806556

DOI10.3390/ijms26157427

PMCPMC12347800

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.