Evidence map›Paper›PMID 40129149›Full record

ArticleCurrent computer-aided drug design2026

Discovery of Polyphenolic Compounds from

Samson Olusegun Afolabi, Abel Kolawole Oyebamiji, Omowumi Temitayo Akinola, David O Adekunle, Ehimen Anastasia Erazua, Ayodeji Arnold Olaseinde, Adesoji Alani Olanrewaju, Oluwakemi Ebenezer, Viacheslav Kravtsov, Ekaterina Skorb and 1 more

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Article in Current computer-aided drug design, 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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0citing papers in PubMed
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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.

Samson Olusegun AfolabiLaboratory of Chemoinfomatics, Infochemistry Scientific Center, ITMO University, Saint Petersburg, 191002, Russia.
Abel Kolawole OyebamijiDepartment of Industrial Chemistry, University of Ilesa, Ilesa, Osun State, Nigeria.
Omowumi Temitayo AkinolaMicrobiology Programme, Bowen University, PMB 284, Iwo, Osun State, Nigeria.
David O AdekunleDepartment of Industrial Chemistry, University of Ilesa, Ilesa, Osun State, Nigeria.
Ehimen Anastasia ErazuaDepartment of Chemistry, University of Ibadan, Oyo State, Nigeria.
Ayodeji Arnold OlaseindeDepartment of Material Science and Engineering, Clemson University, South Carolina, USA.
Adesoji Alani OlanrewajuDepartment of Industrial Chemistry, University of Ilesa, Ilesa, Osun State, Nigeria.
Oluwakemi EbenezerDepartment of Physics, University of Alberta, Edmonton, AB T6G 2E1, Canada.
Viacheslav KravtsovLaboratory of Chemoinfomatics, Infochemistry Scientific Center, ITMO University, Saint Petersburg, 191002, Russia.
Ekaterina SkorbLaboratory of Chemoinfomatics, Infochemistry Scientific Center, ITMO University, Saint Petersburg, 191002, Russia.
Sergey ShityakovLaboratory of Chemoinfomatics, Infochemistry Scientific Center, ITMO University, Saint Petersburg, 191002, Russia.ORCID 0000-0002-6953-9771

Funding

Projects RSF 22-65-00022, FSER-2024-0003
6 · The paper itself

Abstract

backgroundThe global spread of Strongyloides stercoralis has escalated public health concerns, affecting over 600 million people worldwide. The rise in global migration has heightened the risk of transmission, underscoring the urgent need for effective treatment options.

objectiveThis study aimed to investigate ten polyphenolic phytochemicals derived from Mangifera indica as potential alternatives to combat S. stercoralis.

methodsThe efficacy of these compounds was evaluated using computational techniques, including density functional theory (DFT) analysis, molecular docking, adsorption, distribution, metabolism, excretion, and toxicity (ADMET) assessment, and molecular dynamics (MD) simulations. RESULTS AND DISCUSSION: DFT calculations revealed significant chemical reactivity in compounds such as kaempferol, ellagic acid, quercetin, norathyriol, mangiferin, and ferulic acid. Molecular docking identified mangiferin, quercetin, kaempferol, and norathyriol as top candidates for targeting key proteins (DAF-12) linked to S. stercoralis infection. A 200-ns MD simulation of the protein-ligand complex demonstrated the stability and binding behavior of these compounds compared to the reference drug, thiabendazole. ADMET screening confirmed their druglikeness. Notably, quercetin and mangiferin exhibited strong binding affinities (ΔGbind = -42.35 and -54.57 kcal/mol, respectively), outperforming thiabendazole (ΔGbind = -28.94 kcal/mol).

conclusionQuercetin and mangiferin emerge as promising alternatives to thiabendazole, offering favorable chemical reactivity, potent inhibition constants, and strong biological activity for the treatment of S. stercoralis.

Indexed as

AnthelminticsComputer-Aided DesignDrug DesignMangiferaPolyphenolsStrongyloides stercoralisAnimalsDensity Functional TheoryDrug DiscoveryHumansMolecular Docking SimulationMolecular Dynamics SimulationAnthelminticsPolyphenolsMagnifera indicamolecular dockingmolecular dynamics simulationStrongyloides stercoralistoxicity

Identifiers

PMID40129149

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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.