Structure- and Ligand-Based Virtual Screening for Identification of Novel TRPV4 Antagonists.

Atefeh Saadabadi, Linda Wilkman, Marja Rantanen, Ari-Pekka Koivisto, Outi M H Salo-Ahen

Abstract read

In one paragraph

Article in Molecules (Basel, Switzerland), 2024. 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.

Integrative gene target mapping, RNA sequencing, in silico molecular docking, ADMET profiling and molecular dynamics simulation study of marine derived molecules for type 1 diabetes mellitus.Molecular diversity · 2026
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

5 authors.

Atefeh SaadabadiStructural Bioinformatics Laboratory, Faculty of Science and Engineering, Åbo Akademi University, Tykistökatu 6, 20520 Turku, Finland.ORCID 0000-0002-6115-1385

Linda WilkmanStructural Bioinformatics Laboratory, Faculty of Science and Engineering, Åbo Akademi University, Tykistökatu 6, 20520 Turku, Finland.

Marja RantanenPain Therapy Area, Orion Pharma, Tengströminkatu 8, 20360 Turku, Finland.

Ari-Pekka KoivistoPain Therapy Area, Orion Pharma, Tengströminkatu 8, 20360 Turku, Finland.ORCID 0000-0003-1389-9521

Outi M H Salo-AhenStructural Bioinformatics Laboratory, Faculty of Science and Engineering, Åbo Akademi University, Tykistökatu 6, 20520 Turku, Finland.ORCID 0000-0003-0725-126X

Funding

Finnish Cultural Foundation 85211882Tor, Joe, and Pentti Borg Memorial Fund not available

6 · The paper itself

Abstract

Transient receptor potential vanilloid (TRPV) 4 is involved in signaling pathways specifically mediating pain and inflammation, making it a promising target for the treatment of various painful and inflammatory conditions. However, only one drug candidate targeting TRPV4 has entered the clinical trials. To identify potential TRPV4 inhibitors for drug development, we screened a library of ion channel-modulating compounds using both structure- and ligand-based virtual screening approaches. Since a high-resolution experimental structure of the human TRPV4 (hTRPV4) was not available during this study, we used a comparative model of hTRPV4 for the structure-based screening by molecular docking. The ligand-based virtual screening was performed using the pharmacophoric features of two known TRPV4 antagonists. Five potential hits were selected based on either the binding stability or the pharmacophore match, and their effect on hTRPV4 was tested using a FLIPR

Indexed as

TRPV Cation ChannelsDrug Evaluation, PreclinicalHumansLigandsMolecular Docking SimulationMolecular StructureProtein BindingStructure-Activity RelationshipLigandsTRPV4 protein, humanTRPV Cation ChannelsFLIPR assayMD simulationmolecular dockingpharmacophore modelingTRPV4 antagonists

Identifiers

PMID39795157

DOI10.3390/molecules30010100

PMCPMC11722135

What Socratic holds

Textmetadata

LicenceCC BY

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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 Socratic graph.