Evidence map›Paper›PMID 42215589›Full record

ArticleScientific reports2026

In-silico study of the bioactive compounds of Blighia sapida koenig revealed a novel Plasmodium falciparum dihydroorotate dehydrogenase inhibitor for malaria.

Deborah O Akinyemi, Tope T Odunitan, Fiyinfoluwa D Ojeniyi, Adeyemi O Akinyemi, Noor Rahman, Humaira Zafar, Leonard O Ehigie, Olusegun K Afolabi, Olusola Ojurongbe

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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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2 · The registry

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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.

Deborah O AkinyemiDepartment of Biochemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria.
Tope T OdunitanDepartment of Biochemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria.
Fiyinfoluwa D OjeniyiDepartment of Biochemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria.
Adeyemi O AkinyemiDepartment of Agronomy, Osun State University, Osun, Nigeria.
Noor RahmanInternational Center for Chemical and Biological Sciences, H.E.J. Research Institute of Chemistry, University of Karachi, Karachi, 75270, Pakistan.
Humaira ZafarDr. Panjwani Center for Molecular Medicine and Drug Research, International Center of Chemical and Biological Sciences, University of Karachi, Karachi, 75270, Pakistan.
Leonard O EhigieDepartment of Biochemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria.
Olusegun K AfolabiDepartment of Biochemistry, Ladoke Akintola University of Technology, Ogbomoso, Nigeria.
Olusola OjurongbeCentre of Emerging and Re-emerging Infectious Disease, Ladoke Akintola University of Technology, Ogbomoso, Nigeria. oojurongbe@lautech.edu.ng.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

In response to the challenge of drug-resistant malaria, this study investigated the antimalarial potential of B. sapida ethanolic leaf extract using an in silico approach. Gas chromatography-mass spectrometry (GC-MS) analysis was performed to identify compounds present in the extract. Molecular docking and dynamics simulations were conducted to assess interactions and stability between selected lead compounds and the target protein PfDHODH using AutoDock Vina and GROMACS, respectively. A total of twenty-one compounds were identified and the three most abundant were D-Fructose 3-O-methyl- (21.02%), phytol (20.77%), and hexadecanoic acid ethyl ester (13.11%). Complementary in silico docking analyses demonstrated interactions between all 21 compounds and PfDHODH. Among them, three compounds demonstrated strong binding affinities (- 8.1 to - 10.0 kcal/mol) comparative to the positive control (N-(2,2-diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide) with binding energy - 8.9 kcal/mol. Linoleic acid ethyl ester, octadecanoic acid ethyl ester, and 2-methyl-6-(4-methylenecyclohex-2-en-1-yl)hept-2-en-4-one displayed favorable drug-likeness and ADMET profiles. Among these, 2-methyl-6-(4-methylenecyclohex-2-en-1-yl)hept-2-en-4-one emerged as the most stable inhibitor (RMSD = 0.12, RMSF = 0.10, ROG = 2.02, SASA = 171.90), followed by octadecanoic acid ethyl ester (RMSD = 0.13, RMSF = 0.11, ROG = 2.02, SASA = 172.31). These results highlight the promising antimalarial potential of B. sapida and provide insight into its bioactive constituents.

Indexed as

AntimalarialsEnzyme InhibitorsOxidoreductases Acting on CH-CH Group DonorsPlant ExtractsPlasmodium falciparumComputer SimulationDihydroorotate DehydrogenaseMolecular Docking SimulationMolecular Dynamics SimulationPlant LeavesAntimalarialsDihydroorotate DehydrogenaseEnzyme InhibitorsOxidoreductases Acting on CH-CH Group DonorsPlant ExtractsADMETAntimalariaBlighia sapidaDrug-likenessMolecular dockingmolecular simulation

Identifiers

PMID42215589
PMCPMC13454426

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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.