Evidence map›Paper›PMID 41148549›Full record

ArticleApplied biochemistry and biotechnology2025

Computational Evaluation of Potential c-Abl Kinase Inhibitors for Parkinson's Disease: QSAR, Docking, Bioisosteric Replacement, ADMET, and MD Simulations.

Amal Kadimi, Haruna Isiyaku Umar, Neeraj Kumar, Najwa Ahmad Kuthi, Islamiyyah Ayoade, Leye Jonathan Babatola, Adeniyi A Adebayo, Omoboyede Victor, Ibrahim Akindeji Makinde, Mohammed Bourhia and 3 more

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Article in Applied biochemistry and biotechnology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing 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

1 citing paper in PubMed.

  1. Review
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

13 authors.

Amal KadimiLaboratory of Biotechnology and Natural Resources Valorization, Faculty of Sciences, Ibn Zohr University, 80060, Agadir, Morocco.
Haruna Isiyaku UmarDepartment of Biochemistry, Joseph Ayo Babalola University, Osun State, Osun, Lagos, Nigeria. uhumar@futa.edu.ng.
Neeraj KumarDepartment of Pharmaceutical Chemistry, Bhupal Nobles' College of Pharmacy, Udaipur, Rajasthan, India, 313001.
Najwa Ahmad KuthiDepartment of Chemistry, Faculty of Science, Universiti Teknologi Malaysia (UTM), Johor Bahru, Johor, Malaysia.
Islamiyyah AyoadeComputer-Aided Therapeutic Discovery and Design (CAT2D) Laboratory, Akure, Nigeria.
Leye Jonathan BabatolaDepartment of Biochemistry, Joseph Ayo Babalola University, Osun State, Osun, Lagos, Nigeria.
Adeniyi A AdebayoDepartment of Biochemistry, Joseph Ayo Babalola University, Osun State, Osun, Lagos, Nigeria.
Omoboyede VictorDepartment of Biochemistry, Federal University of Technology, P. M. B. 704, Akure, Ondo State, Nigeria.
Ibrahim Akindeji MakindeDepartment of Information Systems, School of Computing (SOC), Federal University of Technology Akure, P.M.B 704, Akure, Nigeria.
Mohammed BourhiaLaboratory of Biotechnology and Natural Resources Valorization, Faculty of Sciences, Ibn Zohr University, 80060, Agadir, Morocco.
Ridwan Opeyemi BelloFaculty of Medicine, University of Queensland, Brisbane, Australia.
Ahmad Mohammad SalamatullahDepartment of Food Science & Nutrition, College of Food and Agricultural Sciences, King Saud University, 11, P.O. Box 2460, 11451, Riyadh, Saudi Arabia. asalamh@ksu.edu.sa.
Youssouf Ali YounousEvangelical College, BP 1200, N'Djamena, Chad. scientifcresearcher@gmail.com.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Inhibiting c-Abl kinase pharmacologically is necessary because of its role in oxidative stress and neurodegeneration. When activated, it causes the accumulation of α-synuclein and dopaminergic neuron damage, leading to Parkinson's disease (PD). Reports of the effectiveness of c-Abl inhibitors repurposed for PD were accompanied by both hope and numerous concerns. Therefore, there is an urgent need for alternative c-Abl inhibitors. We employed a machine-learning-based QSAR model to identify potential actives against c-Abl kinase, screening selected FDA-approved and phase 1 drugs; optimizing the compounds' structures through bioisostere replacement; conducting molecular docking algorithms (HTVS, SP, XP, and Prime's Molecular Mechanics with Generalized Born and Surface Area (Prime-MMPBSA)); in silico pharmacokinetic profiling; and structural stability and dynamics studies for 200 ns. From 3605 drugs and 1456 bioisosteres, two bioisosteres of indobufen (indobufen 25 and 22) showed promising potential against c-Abl kinase. As the two bioisosteres returned the closest docking scores (14.880 and - 14.265 kcal mol

Indexed as

Molecular Docking SimulationMolecular Dynamics SimulationParkinson DiseaseProtein Kinase InhibitorsProto-Oncogene Proteins c-ablQuantitative Structure-Activity RelationshipHumansMachine LearningProtein Kinase InhibitorsProto-Oncogene Proteins c-ablBioisosteresC-Abl kinaseFDA-approved drugsMachine learningParkinson’s disease

Identifiers

PMID41148549

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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.