Evidence map›Paper›PMID 40812516›Full record

ArticleBioorganic & medicinal chemistry letters2025

A virtual screening strategy to repurpose antifolate compounds as W.bancrofti DHFR inhibitors.

Salma Kwarteng, Jacquelyn Wilhelm, Merna Salama, Monika Salama, Klarissa Hollander, Karen S Anderson, Nina M Goodey, Kathleen M Frey

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Bioorganic & medicinal chemistry letters, 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

8 authors.

Salma KwartengDepartment of Chemistry and Biochemistry, Montclair State University, Montclair, NJ, USA.
Jacquelyn WilhelmDepartment of Chemistry and Biochemistry, Montclair State University, Montclair, NJ, USA.
Merna SalamaDepartment of Pharmaceutical Sciences, Fairleigh Dickinson University, School of Pharmacy and Health Sciences, 230 Park Avenue, Florham Park, NJ 07932, USA.
Monika SalamaDepartment of Pharmaceutical Sciences, Fairleigh Dickinson University, School of Pharmacy and Health Sciences, 230 Park Avenue, Florham Park, NJ 07932, USA.
Klarissa HollanderDepartment of Pharmacology, Yale University School of Medicine, New Haven, CT, USA; Department of Molecular Biophysics and Biochemistry, Yale University School of Medicine, New Haven, CT, USA.
Karen S AndersonDepartment of Pharmacology, Yale University School of Medicine, New Haven, CT, USA; Department of Molecular Biophysics and Biochemistry, Yale University School of Medicine, New Haven, CT, USA.
Nina M GoodeyDepartment of Chemistry and Biochemistry, Montclair State University, Montclair, NJ, USA. Electronic address: goodeyn@montclair.edu.
Kathleen M FreyDepartment of Pharmaceutical Sciences, Fairleigh Dickinson University, School of Pharmacy and Health Sciences, 230 Park Avenue, Florham Park, NJ 07932, USA. Electronic address: kmfrey@fdu.edu.

Funding

X-ray Scattering Technology CoreP30GM133893 · NIGMS · BROOKHAVEN SCIENCE ASSOC-BROOKHAVEN LAB · PI Vivian Stojanoff · 2019 to 2026
$38.6M
NIGMS NIH HHS P30 GM133893
6 · The paper itself

Abstract

Lymphatic filariasis, caused by Wuchereria bancrofti, remains a global health challenge. The enzyme Wuchereria bancrofti dihydrofolate reductase (WbDHFR) is a potential therapeutic target due to DHFR's critical role in folate metabolism and DNA synthesis. In this study, we employed a virtual screening workflow to repurpose antifolate compounds as WbDHFR inhibitors. Using structural data from the Protein Data Bank, we constructed a library of 194 antifolates and docked them to the WbDHFR folate binding site. Compounds methotrexate, TSD001, TSD10, and TSD25, with docking scores ranging from -9 to -8 kcal/mol, were selected for experimental validation. Inhibition assays demonstrated nanomolar activity with methotrexate and low micromolar activity with TSD001 (K

Indexed as

Folic Acid AntagonistsTetrahydrofolate DehydrogenaseAnimalsBinding SitesDose-Response Relationship, DrugDrug Evaluation, PreclinicalHumansMethotrexateMolecular Docking SimulationMolecular StructureStructure-Activity RelationshipFolic Acid AntagonistsMethotrexateTetrahydrofolate DehydrogenaseAntifolate compoundsCrystal structuresDihydrofolate reductaseLymphatic filariasisVirtual screeningWuchereria bancrofti

Identifiers

PMID40812516
PMCPMC12477653

What OpenQuestion holds

Textmetadata
LicenceTDM
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.