Evidence map›Paper›PMID 42075988›Full record

ArticleMolecules (Basel, Switzerland)2026

Computational Investigation of Novel pUL56 Ligands Using Docking and Molecular Dynamics with Preliminary Cytotoxicity Evaluation: An Early-Stage Study.

Viktoria Feoktistova, Samson Olusegun Afolabi, Artem M Klabukov, Anna A Shtro, Aleksei V Kolobov, Ruslan I Baichurin, Ekaterina V Skorb, Sergey Shityakov

Abstract read
PubMed Full text at PMC Publisher
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. 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. Article
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

8 authors.

Viktoria FeoktistovaInfochemistry Scientific Center, Information Technologies, Mechanics and Optics (ITMO) University, Saint Petersburg 191002, Russia.ORCID 0009-0004-5703-9376
Samson Olusegun AfolabiInfochemistry Scientific Center, Information Technologies, Mechanics and Optics (ITMO) University, Saint Petersburg 191002, Russia.ORCID 0000-0002-6174-5044
Artem M KlabukovSmorodintsev Research Institute of Influenza, 15/17 Prof. Popov Str., Saint Petersburg 197376, Russia.ORCID 0000-0002-7922-508X
Anna A ShtroSmorodintsev Research Institute of Influenza, 15/17 Prof. Popov Str., Saint Petersburg 197376, Russia.ORCID 0000-0002-2295-1881
Aleksei V KolobovInfochemistry Scientific Center, Information Technologies, Mechanics and Optics (ITMO) University, Saint Petersburg 191002, Russia.ORCID 0000-0002-6098-1600
Ruslan I BaichurinOrganic Chemistry, Herzen State Pedagogical University of Russia, Saint Petersburg 191186, Russia.
Ekaterina V SkorbInfochemistry Scientific Center, Information Technologies, Mechanics and Optics (ITMO) University, Saint Petersburg 191002, Russia.
Sergey ShityakovInfochemistry Scientific Center, Information Technologies, Mechanics and Optics (ITMO) University, Saint Petersburg 191002, Russia.ORCID 0000-0002-6953-9771

Funding

Ministry of Science and Higher Education of the Russian Federation 2024-0003
6 · The paper itself

Abstract

Human cytomegalovirus (HCMV) remains a significant cause of morbidity in immunocompromised patients, necessitating the development of improved antivirals. Using an integrated in silico and in vitro approach, we identified a novel ligand (NL) as a letermovir analog with enhanced binding affinity and reduced cytotoxicity. A pUL56 terminase subunit model generated with AlphaFold 3 was used for the virtual screening of a 15,000-compound library. Among the 73 candidates with structural similarity to letermovir (Tanimoto ≥ 0.6), NL exhibited superior predicted binding affinity (ΔG

Indexed as

Antiviral AgentsCytomegalovirusMolecular Docking SimulationMolecular Dynamics SimulationAcetatesCell LineEndodeoxyribonucleasesHumansLigandsProtein BindingQuinazolinesThermodynamicsAcetatesAntiviral AgentsEndodeoxyribonucleasesletermovirLigandsQuinazolinesterminasecytotoxicityhuman cytomegalovirusletermovir analogmolecular dockingmolecular dynamicsterminase inhibitor

Identifiers

PMID42075988
PMCPMC13118375

What OpenQuestion holds

Textmetadata
LicenceCC BY
Read underepoch 390

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 OpenQuestion graph.