Evidence map›Paper›PMID 41244482›Full record

ArticleACS omega2025

Experimental and Computational Insights of a Benzytrietylammonium [CoBr

Noureddine Mhadhbi, Naoufel Ben Hamadi, Souad Dgachi, Mabrouk Horchani, Nabila Guechtouli, Ali Ben Ahmed, Khaled Hamden, Ahlem Guesmi, Fehmi Boufahja, Hichem Ben Jannet and 1 more

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in ACS omega, 2025. 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

11 authors.

Noureddine MhadhbiLaboratory Physical-Chemistry of the Solid State, Department of Chemistry, Faculty of Sciences of Sfax, University of Sfax, BP 1171, 3000 Sfax, Tunisia.
Naoufel Ben HamadiChemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), P.O. Box 5701, Riyadh 11432, Saudi Arabia.ORCID https://orcid.org/0000-0002-2410-5275
Souad DgachiLaboratory Physical-Chemistry of the Solid State, Department of Chemistry, Faculty of Sciences of Sfax, University of Sfax, BP 1171, 3000 Sfax, Tunisia.
Mabrouk HorchaniLaboratory of Heterocyclic Chemistry, Natural Products and Reactivity (LR11Es39), Medicinal Chemistry and Natural Products, Faculty of Sciences of Monastir, University of Monastir, Avenue of Environment, Monastir 5019, Tunisia.
Nabila GuechtouliDepartment of Chemistry, Faculty of Sciences, University Mouloud Mammeri of Tizi-Ouzou, BP 17 RP, 15000 Tizi-Ouzou, Algeria.
Ali Ben AhmedFaculty of Sciences of Sfax, Department of Physics, Laboratory of Applied Physics, University of Sfax, Route Soukra km 3.5, BP 1171, 3000 Sfax, Tunisia.ORCID https://orcid.org/0000-0001-8560-2630
Khaled HamdenLaboratory of Bioresources: Integrative Biology and Exploiting, Higher Institute of Biotechnology of Monastir, University of Monastir, Avenue of Taher Hadded, BP 74, 5000 Monastir, Tunisia.ORCID https://orcid.org/0009-0005-4295-1378
Ahlem GuesmiChemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), P.O. Box 5701, Riyadh 11432, Saudi Arabia.ORCID https://orcid.org/0000-0002-7552-4146
Fehmi BoufahjaBiology Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia.
Hichem Ben JannetLaboratory of Heterocyclic Chemistry, Natural Products and Reactivity (LR11Es39), Medicinal Chemistry and Natural Products, Faculty of Sciences of Monastir, University of Monastir, Avenue of Environment, Monastir 5019, Tunisia.
Houcine NaïliLaboratory Physical-Chemistry of the Solid State, Department of Chemistry, Faculty of Sciences of Sfax, University of Sfax, BP 1171, 3000 Sfax, Tunisia.ORCID https://orcid.org/0000-0002-9224-5851

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

In this paper, we present a combined experimental and computational study of a cobalt-(II) complex with the organic ligand benzyltriethylammonium bromide. The complex was characterized by IR spectroscopy and single-crystal X-ray crystallography. The molecular geometries, electronic transitions, and vibrational frequencies were calculated using density functional theory (DFT) at the B3LYP/LanL2DZ level. Based on the unit cell parameters obtained from experimental data, DFT calculations were performed to correlate with the vibrational spectrum analysis. The theoretical parameters derived from DFT showed strong agreement with the experimental results. A qualitative description of the charge-transfer character was carried out using natural bond orbital (NBO) analysis. The energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were calculated, and the band gap was determined. Furthermore, the complex demonstrated significant degradation of methylene blue (MB) under sunlight irradiation. In vitro, the cobalt-(II) complex exhibited strong inhibitory activity against key inflammatory enzymes, particularly myeloperoxidase (MPO), with a half-maximal inhibitory concentration (IC

Identifiers

PMID41244482
PMCPMC12612972

What Socratic holds

Textmetadata
LicenceCC BY-NC-ND
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 Socratic graph.