Structural Determinants of PARP1 Selectivity from Molecular Dynamics Analysis of PARP1 and PARP2 Complexes.

Dmitrii O Shkil, Natalia A Chesnokova, Andrey A Ivashchenko, Elena V Petersen, Philipp Y Maximov

Abstract read

In one paragraph

Article in Molecules (Basel, Switzerland), 2026. 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

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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

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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

5 authors.

Dmitrii O ShkilInstitute of Future Biophysics, Institutsky Lane, 9, Dolgoprudny 141700, Moscow Region, Russia.ORCID 0000-0003-3336-4815

Natalia A ChesnokovaInstitute of Future Biophysics, Institutsky Lane, 9, Dolgoprudny 141700, Moscow Region, Russia.

Andrey A IvashchenkoInstitute of Future Biophysics, Institutsky Lane, 9, Dolgoprudny 141700, Moscow Region, Russia.

Elena V PetersenInstitute of Future Biophysics, Institutsky Lane, 9, Dolgoprudny 141700, Moscow Region, Russia.ORCID 0000-0002-8150-7553

Philipp Y MaximovInstitute of Future Biophysics, Institutsky Lane, 9, Dolgoprudny 141700, Moscow Region, Russia.

Funding

The Ministry of Education and Science of the Russian Federation 1024081900029-8

6 · The paper itself

Abstract

Selective inhibition of poly(ADP-ribose) polymerase 1 (PARP1) may reduce the hematologic toxicity associated with dual PARP1/PARP2 inhibition. We performed molecular dynamics simulations for five selective inhibitors in complexes with PARP1 and PARP2, using three independent 50 ns runs per complex after docking and equilibration, followed by protein-ligand interaction fingerprint and statistical analyses. All complexes remained dynamically stable, with ligand root-mean-square deviation values generally within 0.3 nm. Comparative analysis identified three αF-helix residue pairs with nominally reduced interaction frequencies in PARP2: Asn767/Ala336, Leu769/Gly338, and Asp770/Asp339 (

Indexed as

Molecular Dynamics SimulationPoly (ADP-Ribose) Polymerase-1Poly(ADP-ribose) Polymerase InhibitorsPoly(ADP-ribose) PolymerasesBinding SitesHumansLigandsMolecular Docking SimulationProtein BindingLigandsPARP1 protein, humanPARP2 protein, humanPoly (ADP-Ribose) Polymerase-1Poly(ADP-ribose) Polymerase InhibitorsPoly(ADP-ribose) Polymerasesmolecular dynamicspalacaparibPARP1PARP1 selective inhibitorsPARP2protein–ligand interactionssaruparib

Identifiers

PMID42197145

DOI10.3390/molecules31101592

PMCPMC13210057

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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.