Evidence map›Paper›PMID 38456961›Full record

ArticleMolecular biotechnology2025

ADME Study, Molecular Docking, Elucidating the Selectivities and the Mechanism of [4 + 2] Cycloaddition Reaction Between (E)-N ((dimethylamino)methylene)benzothioamide and (S)-3-acryloyl-4-phenyloxazolidin-2-one.

Mhamed Atif, Ali Barhoumi, Asad Syed, Ali H Bahkali, Mohammed Chafi, Abdessamad Tounsi, Abdellah Zeroual, Bilal Ahamad Paray, Shifa Wang, Mohammed El Idrissi

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Article in Molecular biotechnology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing 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

1 citing paper in PubMed.

  1. Article
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

10 authors.

Mhamed AtifLaboratoire de Génie Environnemental, Ecologique et Agro-Industriel, Faculty of Science and Techniques of Beni Mellal, Sultan Moulay Slimane University, Beni Mellal, Morocco.
Ali BarhoumiMolecular Modelling and Spectroscopy Research Team, Faculty of Science, Chouaïb Doukkali University, P.O. Box 20, 24000, El Jadida, Morocco.
Asad SyedDepartment of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, 11451, Riyadh, Saudi Arabia.
Ali H BahkaliDepartment of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, 11451, Riyadh, Saudi Arabia.
Mohammed ChafiLIPE, Higher School of Technology, Hassan II University of Casablanca, B.P 8012, Oasis, Morocco.
Abdessamad TounsiLaboratoire de Génie Environnemental, Ecologique et Agro-Industriel, Faculty of Science and Techniques of Beni Mellal, Sultan Moulay Slimane University, Beni Mellal, Morocco.
Abdellah ZeroualMolecular Modelling and Spectroscopy Research Team, Faculty of Science, Chouaïb Doukkali University, P.O. Box 20, 24000, El Jadida, Morocco. zeroualabdellah2@gmail.com.
Bilal Ahamad ParayDepartment of Zoology, College of Science, King Saud University, PO Box 2455, 11451, Riyadh, Saudi Arabia.
Shifa WangSchool of Electronic and Information Engineering, Chongqing Three Gorges University, Wanzhou, Chongqing, 404000, China.
Mohammed El IdrissiTeam of Chemical Processes and Applied Materials, Faculty Polydisciplinary, Sultan Moulay Slimane University, Beni-Mellal, Morocco. m.elidrissi2018@gmail.com.ORCID http://orcid.org/0000-0002-4712-361X

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The molecular electron density theory (MEDT) was employed to examine the [4 + 2] cycloaddition reaction between (E)-N-((dimethylamino)methylene)benzothioamide (1) and (S)-3-acryloyl-4-phenyloxazolidin-2-one (2) at the B3LYP/6-311++G(d,p) design level. Parr functions and energy studies clearly show that this reaction is regio- and stereoselective, in perfect agreement with experimental results. By evaluating the chemical mechanism in terms of bond evolution theory (BET) and electron localization function (ELF), which divulges a variety of variations in the electron density along the reaction path, a single-step mechanism with highly asynchronous transition states structures was revealed. Additionally, we conducted a docking study on compounds P1, P2, P3, and P4 in the SARS-CoV-2 main protease (6LU7) in comparison to Nirmatrelvir. Our findings provide confirmation that product P4 may serve as a potent antiviral drug.

Indexed as

Molecular Docking SimulationOxazolesPharmacokineticsThioamidesElectronsLactamsLeucineNitrilesProlineReceptors, VirusSARS-CoV-2LactamsLeucinenirmatrelvirNitrilesOxazolesoxazolidineProlineReceptors, VirusThioamides[4 + 2] cycloaddition reactionBETELFMEDT

Identifiers

PMID38456961

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Registered trials

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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.