Evidence map›Paper›PMID 40952536›Full record

ArticleJournal of computer-aided molecular design2025

Holistic investigation of Cotula cinerea essential oil against diabetes: hypoglycemic activity, enzymatic inhibition, GC-MS characterization, ADMET forecasting, MD simulations, and DFT insights.

Ouafa Boudebia, Mohammed Larbi Benamor, Lotfi Bourougaa, Yahia Bekkar, Elhafnaoui Lanez, Aicha Adaika, Rania Bouraoui, Kaouther Nesba, Housseyn Chaoua, Salah Eddine Hachani and 2 more

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Article in Journal of computer-aided molecular design, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.

0numbers the graph read from it
0cells of the map it votes in
4citing 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

4 citing papers in PubMed.

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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

12 authors.

Ouafa BoudebiaFaculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.
Mohammed Larbi BenamorFaculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.
Lotfi BourougaaFaculty of Exact and Natural Sciences, Department of Matter Sciences, LMCE Laboratory, University of Biskra, BP 145, 707000, Biskra, Algeria.
Yahia BekkarFaculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria. yahia-bekkar@univ-eloued.dz.
Elhafnaoui LanezFaculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.
Aicha AdaikaFaculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.
Rania BouraouiFaculty of Material Sciences, Department of Chemistry, LCCE Laboratory, University of Batna-1, Batna, Algeria.
Kaouther NesbaFaculty of Letters and Languages, Department of English, University of El Oued, 39000, El Oued, Algeria.
Housseyn ChaouaFaculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.
Salah Eddine HachaniFaculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.
Lazhar BechkiFaculty of Mathematics and Material Sciences, Department of Chemistry, Kasdi Merbah University, 30000, Ouargla, Algeria.
Touhami LanezFaculty of Exact Sciences, Department of Chemistry, VTRS Laboratory, University of El Oued, B.P.789, 39000, El Oued, Algeria.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Diabetes mellitus is a prevalent metabolic disorder characterized by impaired glucose metabolism. This study investigates the anti-diabetic potential of Cotula cinerea essential oil (EO) through in vivo, in vitro, and computational methodologies. In vitro enzyme inhibition assays demonstrated that C. cinerea EO effectively inhibits α-amylase and α-glucosidase, indicating its potential role in glucose regulation. In vivo studies further confirmed its hypoglycemic effects. GC-MS analysis identified 31 bioactive compounds within the EO. Molecular docking studies revealed that six of these compounds exhibited strong binding affinities to α-amylase and α-glucosidase, comparable to those of the standard drug acarbose (ARE). Among them, cis-verbenyl acetate (CVA) and β-terpineol (βTP) showed the highest docking scores against both enzymes. ADMET analysis confirmed their favorable pharmacokinetic properties, drug-likeness, and low toxicity risks. Molecular dynamics simulations demonstrated the stable binding of CVA and βTP with both enzymes, exhibiting lower RMSD and RMSF values compared to ARE, along with favorable Rg and SASA parameters. MM-PBSA calculations further validated their strong binding affinities. Density Functional Theory calculations provided deeper insights into the electronic characteristics of CVA and βTP, revealing their frontier molecular orbitals distributions and energy gap (∆E) values. The molecular electrostatic potential analysis identified key electron-rich and electron-deficient regions, suggesting potential interaction sites with the target enzymes. The observed reduction in ∆E values under aqueous conditions indicated increased molecular stability and reactivity within physiological environments, further supporting their role in enzyme inhibition. Overall, this study highlights C. cinerea EO as a promising natural source for diabetes management. The integration of in vivo, in vitro, and computational approaches offers compelling evidence for its therapeutic potential. Nevertheless, further experimental validation is necessary to assess its clinical applicability.

Indexed as

Diabetes MellitusGlycoside Hydrolase InhibitorsHypoglycemic AgentsOils, Volatilealpha-Amylasesalpha-GlucosidasesAnimalsDensity Functional TheoryDiabetes Mellitus, ExperimentalGas Chromatography-Mass SpectrometryHumansMaleMolecular Docking SimulationMolecular Dynamics SimulationRatsalpha-Amylasesalpha-GlucosidasesGlycoside Hydrolase InhibitorsHypoglycemic AgentsOils, VolatileADMET analysisCotula cinereaEssential oilGC-MSMolecular dockingMolecular dynamics simulationsΑ-Amylase inhibitionΑ-Glucosidase inhibition

Identifiers

PMID40952536

What OpenQuestion holds

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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.