Evidence map›Paper›PMID 41872468›Full record

ArticleScientific reports2026

Deciphering the mechanisms underlying the dual-target inhibition of carbohydrate-digesting and neurodegenerative enzymes by Syzygium aromaticum (L.) Merr. & L.M. via molecular docking and dynamics simulations.

Oluwafemi Adeleke Ojo, Gideon Ampoma Gyebi, Matthew Iyobhebhe, Samuel Dada, Tolulope Daramola, Adebola Busola Ojo, Abel Kolawole Oyebamiji, Babatunji Emmanuel Oyinloye, Basiru Olaitan Ajiboye

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Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

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3 · Its place in the literature

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4 · The record

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5 · Who and what money

Authors and funding

9 authors.

Oluwafemi Adeleke OjoResearch Centre for Integrative Physiology and Pharmacology and Turku Center for Disease Modeling, Institute of Biomedicine, University of Turku, 20014, Turku, Finland. oluwafemiadeleke08@gmail.com.
Gideon Ampoma GyebiDepartment of Biotechnology and Food Science, Faculty of Applied Sciences, Durban University of Technology, P.O. Box 1334, Durban, 4000, South Africa.
Matthew IyobhebheDepartment of Biochemistry, Landmark University, Omu-Aran, Nigeria.
Samuel DadaPhytomedicine, Molecular Toxicology, and Computational Biochemistry Research Group, Department of Biochemistry, Bowen University, Iwo, 232102, Nigeria.
Tolulope DaramolaPhytomedicine, Molecular Toxicology, and Computational Biochemistry Research Group, Department of Biochemistry, Bowen University, Iwo, 232102, Nigeria.
Adebola Busola OjoDepartment of Environmental Management and Toxicology, University of Ilesa, Ilesa, Nigeria.
Abel Kolawole OyebamijiDepartment of Chemistry, University of Ilesa, Ilesa, Nigeria.
Babatunji Emmanuel OyinloyeDepartment of Biochemistry, Afe Babalola University, Ado-Ekiti, Nigeria.
Basiru Olaitan AjiboyeDepartment of Biochemistry, Federal University Oye-Ekiti, Oye-Ekiti, Nigeria.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Syzygium aromaticum (L.) Merr. & L.M. Perry is a known spice with a high phytochemical content that can be explored in drug discovery. We investigated the in vitro enzyme inhibitory activities of a flavonoid-rich extract of S. aromaticum (FRESA) against type II diabetes (T2D) and Alzheimer's disease (AD) and identified its anti-T2D and anti-AD phytochemicals via computational prediction. The in vitro enzyme inhibitory activities of a flavonoid-rich extract of Syzygium aromaticum were evaluated via standard protocols following flavonoid-enriched extraction procedures. High-performance liquid chromatography (HPLC) was employed to characterize the constituent bioactive flavonoids. Molecular docking of eight phytochemicals was performed via AutoDock Vina in PyRx 0.8, which identified apigenin, myricetin, and quercetin as hit compounds with high binding affinities and multitarget activities against α-amylase, α-glucosidase, acetylcholinesterase (AChE), butyrylcholinesterase (BChE), and monoamine oxidase (MAO). Molecular dynamics simulations (100 ns) were conducted via GROMACS 2019.2, and binding free energy calculations were performed via the MM-GBSA approach to validate the stability and interaction integrity of the hit phytochemicals. FRESA (IC

Indexed as

Enzyme InhibitorsPlant ExtractsSyzygiumAcetylcholinesterasealpha-Amylasesalpha-GlucosidasesApigeninButyrylcholinesteraseCholinesterase InhibitorsFlavonoidsGlycoside Hydrolase InhibitorsHumansMolecular Docking SimulationMolecular Dynamics SimulationMonoamine OxidaseAcetylcholinesterasealpha-Amylasesalpha-GlucosidasesApigeninButyrylcholinesteraseCholinesterase InhibitorsEnzyme InhibitorsFlavonoidsGlycoside Hydrolase InhibitorsMonoamine OxidasemyricetinPlant ExtractsBiocomputationDrug discoveryFlavonoidsMetabolic syndromeSyzygium aromaticum

Identifiers

PMID41872468
PMCPMC13168248

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