Evidence map›Paper›PMID 39400022›Full record

ArticleCurrent topics in medicinal chemistry2025

The Anti-leukemic Activities of Campesterol and Α-Tocopherol Against BCL-2 Target through Computational Drug Design Approaches.

Oluwayemisi Titobioluwa Agbeniyi, Neeraj Kumar, Najwa Ahmad Kuthi, Yinka Okunola, Tomilola Victor Akingbade, Christopher Busayo Olowosoke, Idayat Oyinkansola Kehinde, Omoboyede Victor, Haruna Isiyaku Umar, Rahul Dev Bairagi and 2 more

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Article in Current topics in medicinal chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.

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2citing 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

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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

2 citing papers in PubMed.

  1. In Vitro Regeneration ofAntioxidants (Basel, Switzerland) · 2026
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4 · The record

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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.

Oluwayemisi Titobioluwa AgbeniyiComputer-Aided Therapeutic Discovery and Design Platform, Federal University of Technology, PMB 704 Akure., Nigeria.
Neeraj KumarDepartment of Pharmaceutical Chemistry, Bhupal Nobles' College of Pharmacy, Udaipur, Rajasthan, 313001, India.
Najwa Ahmad KuthiDepartment of Chemistry, Faculty of Science, Universiti Teknologi Malaysia (UTM), Johor Bahru, Johor, Malaysia.
Yinka OkunolaComputer-Aided Therapeutic Discovery and Design Platform, Federal University of Technology, PMB 704 Akure., Nigeria.
Tomilola Victor AkingbadeComputer-Aided Therapeutic Discovery and Design Platform, Federal University of Technology, PMB 704 Akure., Nigeria.
Christopher Busayo OlowosokeDepartment of Biochemistry, University of Ibadan, P.M.B 5017 G.P.O Ibadan, Oyo State, Nigeria.
Idayat Oyinkansola KehindeComputer-Aided Therapeutic Discovery and Design Platform, Federal University of Technology, PMB 704 Akure., Nigeria.
Omoboyede VictorComputer-Aided Therapeutic Discovery and Design Platform, Federal University of Technology, PMB 704 Akure., Nigeria.
Haruna Isiyaku UmarComputer-Aided Therapeutic Discovery and Design Platform, Federal University of Technology, PMB 704 Akure., Nigeria.
Rahul Dev BairagiPharmacy Discipline, School of Life Sciences, Khulna University, Khulna, 9208, Bangladesh.
Yousef A Bin JardanDepartment of Pharmaceutics, College of Pharmacy, King Saud University, P.O. Box 11451, Riyadh, Saudi Arabia.
Mohammed BourhiaSwalife Biotech Ltd Unit 3D North Point House, North Point Business Park, Cork, Ireland.

Funding

King Saud University, Riyadh, Saudi Arabia RSP2025R457
6 · The paper itself

Abstract

introductionHeterogeneous Acute Myeloid Leukemia (AML) causes substantial worldwide morbidity and death. AML is characterized by excessive proliferation of immature myeloid cells in the bone marrow and impaired apoptotic regulator expression. B-Cell Lymphoma 2 (BCL-2), an anti-apoptotic protein overexpressed in AML, promotes leukemic cell survival and chemoresistance. Thus, reducing BCL-2 may treat AML. Anticancer activities are found in Aloe barbadensis Miller (Aloe vera). Thus, this work used molecular modeling to assess Aloe vera bioactive chemicals as BCL-2 inhibitors.

methodsSelected bioactive compounds from Aloe vera was docked against BCL-2 using Auto- Dock Vina. drug-likeness, pharmacokinetics, and toxicity profiling was carried out using SwissAdme and ADMETSar servers. Finally, the two most promising compounds were subjected to 100 ns molecular dynamics (MD) simulation in Desmond software.

resultsThe Binding energies of the compounds were found to be between -6.7 to -8.7 kcal/mol, with campesterol and a-tocopherol returning the least binding energy. Furthermore, both compounds displayed good druglikeness, and ADMET profiles. In addition, they maintained stable nature in the binding pocket of BCL-2 during the 100 ns MD simulation.

conclusionCampesterol and α-tocopherol are promising BCL-2 inhibitors that might become effective anti-leukemic therapies with additional

Indexed as

alpha-TocopherolAntineoplastic AgentsAntineoplastic Agents, PhytogenicDrug DesignLeukemia, Myeloid, AcuteProto-Oncogene Proteins c-bcl-2AloeCell ProliferationDose-Response Relationship, DrugDrug Screening Assays, AntitumorHumansMolecular Docking SimulationMolecular Dynamics SimulationMolecular StructureStructure-Activity Relationshipalpha-TocopherolAntineoplastic AgentsAntineoplastic Agents, PhytogenicBCL2 protein, humanProto-Oncogene Proteins c-bcl-2Acute myeloid leukaemiaAloe veraBCL-2BioactivesIn silicoMolecular dynamics simulations.

Identifiers

PMID39400022

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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.