Evidence map›Paper›PMID 41219609›Full record

ArticleJournal of computer-aided molecular design2025

Evaluation of Protein-Ligand binding interactions of alkaline phosphatase inhibitors by Quantum-Mechanical methods.

Gabriela L Borosky

Abstract read
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In one paragraph

Article in Journal of computer-aided molecular design, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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

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

1 author.

Gabriela L BoroskyINFIQC, CONICET and Departamento de Química Teórica y Computacional, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Ciudad Universitaria, Córdoba, 5000, Argentina. gabriela.borosky@unc.edu.ar.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Quantum-mechanical (QM) methods were applied to compute the relative binding energies of a set of structurally similar alkaline phosphatase (AP) inhibitors, using human placental AP (PLAP) as a model AP. The theoretical binding affinities were compared with their corresponding experimental inhibitory potencies. The calculated interaction energies reproduced the experimental activity order, showing linear correlations between QM relative binding energies and experimental pIC

Indexed as

Alkaline PhosphataseEnzyme InhibitorsBenzimidazolesBinding SitesCatalytic DomainDrug DesignGPI-Linked ProteinsHumansIsoenzymesLigandsMolecular Docking SimulationProtein BindingQuantum TheoryThermodynamicsAlkaline Phosphatasealkaline phosphatase, placentalBenzimidazolesEnzyme InhibitorsGPI-Linked ProteinsIsoenzymesLigandsAlkaline phosphatase inhibitorsBinding energyProtein-ligand interactionsQuantum mechanics

Identifiers

PMID41219609

What OpenQuestion holds

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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.