Evidence map›Paper›PMID 42386828›Full record

ArticleScientific reports2026

Machine learning-assisted identification and validation of NRP1 inhibitors through molecular docking and dynamics simulations.

Alaa H M Abdelrahman, Sara S M Ali, Mohamed A A Attia, Randa R A Hemia, Peter A Sidhom, Lamiaa A Mohamed, Yanshuo Han, Tamer Shoeib, Mohamed A El-Tayeb, Mahmoud A A Ibrahim and 1 more

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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

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

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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

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0 citing papers in PubMed.

No citing paper in PubMed yet.

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

11 authors.

Alaa H M AbdelrahmanComputational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt. a.abdelrahman@compchem.net.
Sara S M AliComputational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt.
Mohamed A A AttiaComputational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt.
Randa R A HemiaComputational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt.
Peter A SidhomDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta, 31527, Egypt.
Lamiaa A MohamedComputational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt.
Yanshuo HanSchool of Chemical Engineering, Ocean Technology, and Life Science, Dalian University of Technology, Panjin, 124221, China.
Tamer ShoeibDepartment of Chemistry, The American University in Cairo, New Cairo, 11835, Egypt. t.shoeib@aucegypt.edu.
Mohamed A El-TayebDepartment of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia.
Mahmoud A A IbrahimComputational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt.
Ehab A EssawyBioinformatics Center, Faculty of Science, Capital University, Cairo, 11795, Egypt.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Neuropilin-1 (NRP1) is a key mediator of tumor metastasis and progression by controlling cancer cell migration, angiogenesis, and tumor immune responses. As a result, NRP1 has recently gained considerable attention as a promising druggable target in cancer therapy. However, there are currently no FDA-approved therapeutics that inhibit NRP1, underscoring the pressing need to identify potent therapeutic candidates. Herein, a hybrid computational workflow integrating machine learning (ML), docking predictions, and molecular dynamics (MD) simulations was utilized for hunting potent NRP1 inhibitors from the NCI database. The anticipated active compounds were subsequently docked within the NRP1 active site employing docking predictions. Upon the docking findings, the top-ranking compounds were introduced to MD simulations throughout 250 ns, followed by binding energy (ΔG

Indexed as

Machine LearningMolecular Docking SimulationMolecular Dynamics SimulationNeuropilin-1Binding SitesCatalytic DomainHumansProtein BindingNeuropilin-1NRP1 protein, humanDFT computationsMachine learning approachesMD simulationsMolecular dockingNeuropilin-1 (NRP1)

Identifiers

PMID42386828

What Socratic holds

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Registered trials

None linked

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 Socratic graph.