Evidence map›Paper›PMID 35893486›Full record

ArticleNanomaterials (Basel, Switzerland)2022

In Search of Preferential Macrocyclic Hosts for Sulfur Mustard Sensing and Recognition: A Computational Investigation through the New Composite Method r

Fatine Ali Messiad, Nesrine Ammouchi, Youghourta Belhocine, Hanan Alhussain, Monira Galal Ghoniem, Ridha Ben Said, Fatima Adam Mohamed Ali, Seyfeddine Rahali

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Nanomaterials (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it
0cells of the map it votes in
0citing papers in PubMed
–field-weighted citation impact
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

0 citing papers in PubMed.

No citing paper in PubMed yet.

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

8 authors.

Fatine Ali MessiadDepartment of Process Engineering, Faculty of Technology, Université 20 Août 1955, El Hadaik Road, Skikda 21000, Algeria.
Nesrine AmmouchiLRPCSI-Laboratoire de Recherche sur la Physico-Chimie des Surfaces et Interfaces, Université 20 Août 1955, Skikda 21000, Algeria.
Youghourta BelhocineDepartment of Process Engineering, Faculty of Technology, Université 20 Août 1955, El Hadaik Road, Skikda 21000, Algeria.ORCID 0000-0003-3876-8683
Hanan AlhussainDepartment of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11432, Saudi Arabia.ORCID 0000-0003-2660-4462
Monira Galal GhoniemDepartment of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11432, Saudi Arabia.
Ridha Ben SaidDepartment of Chemistry, College of Science and Arts, Qassim University, P.O. 53, Ar Rass 51921, Saudi Arabia.
Fatima Adam Mohamed AliDepartment of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11432, Saudi Arabia.
Seyfeddine RahaliDepartment of Chemistry, College of Science and Arts, Qassim University, P.O. 53, Ar Rass 51921, Saudi Arabia.ORCID 0000-0002-5216-861X

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Sulfur mustard (SM) is a harmful warfare agent that poses a serious threat to human health and the environment. Thus, the design of porous materials capable of sensing and/or capturing SM is of utmost importance. In this paper, the interactions of SM and its derivatives with ethylpillar[5]arene (EtP[5]) and the interactions between SM and a variety of host macrocycles were investigated through molecular docking calculations and non-covalent interaction (NCI) analysis. The electronic quantum parameters were computed to assess the chemical sensing properties of the studied hosts toward SM. It was found that dispersion interactions contributed significantly to the overall complexation energy, leading to the stabilization of the investigated systems. DFT energy computations showed that SM was more efficiently complexed with DCMP[5] than the other hosts studied here. Furthermore, the studied macrocyclic containers could be used as host-based chemical sensors or receptors for SM. These findings could motivate experimenters to design efficient sensing and capturing materials for the detection of SM and its derivatives.

Indexed as

DFT-D4inclusion complexmacrocyclesnon-covalent interactionssensingsulfur mustard

Identifiers

PMID35893486
PMCPMC9329917

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.