Evidence map›Paper›PMID 35736303›Full record

ArticleMembranes2022

Investigating the Permeation Mechanism of Typical Phthalic Acid Esters (PAEs) and Membrane Response Using Molecular Dynamics Simulations.

Yiqiong Bao, Mengrong Li, Yanjie Xie, Jingjing Guo

Open access · goldAbstract read
In one paragraph

Article in Membranes, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.

0numbers the graph read from it
0cells of the map it votes in
5citing papers in PubMed
0.6field-weighted citation impact, top 35% of its field
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

5 citing papers in PubMed, 7 citations in OpenAlex.

  1. Review
  2. Article
  3. Article
  4. Article
  5. Assimilation of phthalate esters in bacteria.Applied microbiology and biotechnology · 2024
    Review
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

4 authors at 1 institution in 2 countries.

Yiqiong BaoCollege of Life Sciences, Nanjing Agricultural University, Nanjing 210095, China.ORCID 0000-0002-8835-0587
Mengrong LiCollege of Life Sciences, Nanjing Agricultural University, Nanjing 210095, China.
Yanjie XieCollege of Life Sciences, Nanjing Agricultural University, Nanjing 210095, China.ORCID 0000-0002-3503-1267
Jingjing GuoCollege of Life Sciences, Nanjing Agricultural University, Nanjing 210095, China.ORCID 0000-0002-4632-4364
Nanjing Agricultural University · CN

Funding

the starting fund of Nanjing Agricultural University 680804014
6 · The paper itself

Abstract

Phthalic acid esters (PAEs) are typical environmental endocrine disrupters, interfering with the endocrine system of organisms at very low concentrations. The plasma membrane is the first barrier for organic pollutants to enter the organism, so membrane permeability is a key factor affecting their biological toxicity. In this study, based on computational approaches, we investigated the permeation and intramembrane aggregation of typical PAEs (dimethyl phthalate, DMP; dibutyl phthalate, DBP; di-2-ethyl hexyl phthalate, DEHP), as well as their effects on membrane properties, and related molecular mechanisms were uncovered. Our results suggested that PAEs could enter the membrane spontaneously, preferring the headgroup-acyl chain interface of the bilayer, and the longer the side chain (DEHP > DBP > DMP), the deeper the insertion. Compared with the shortest DMP, DEHP apparently increased membrane thickness, order, and rigidity, which might be due to its stronger hydrophobicity. Potential of means force (PMF) analysis revealed the presence of an energy barrier located at the water-membrane interface, with a maximum value of 2.14 kcal mol−1 obtained in the DEHP-system. Therefore, the difficulty of membrane insertion is also positively correlated with the side-chain length or hydrophobicity of PAE molecules. These findings will inspire our understanding of structure-activity relationship between PAEs and their effects on membrane properties, and provide a scientific basis for the formulation of environmental pollution standards and the prevention and control of small molecule pollutants.

Indexed as

membrane responsemolecular dynamic simulationsphthalic acid esters (PAEs)steered molecular dynamics simulationstructure-activity relationshipumbrella sampling

Identifiers

PMID35736303
PMCPMC9228506
OpenAlexW4282020827

What OpenQuestion holds

Textmetadata
LicenceCC BY
Read underepoch 390

Registered trials

None linked

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.