Evidence map›Paper›PMID 39506436›Full record

ArticleCurrent drug discovery technologies2025

Computational Screening of Novel Nitroimidazole Candidates: Targeting Key Enzymes of Oral Anaerobes for Anti-parasitic Potential.

Touhami Lanez, Maroua Lanez, Riad Lanez, Elhafnaoui Laanez, Badia Talbi-Lanez

Abstract read
PubMed Publisher
In one paragraph

Article in Current drug discovery technologies, 2025. 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

5 authors.

Touhami LanezVTRS Laboratory, Department of Chemistry, Faculty of Sciences, University of El Oued, B.P.789, El Oued, 39000, Algeria.ORCID 0000-0002-3978-7635
Maroua LanezDepartment of Biochemistry, Faculty of Natural and Life Sciences, University of El Oued, B.P.789, El Oued, 39000, Algeria.
Riad LanezDepartment of Biochemistry, Faculty of Natural and Life Sciences, University of El Oued, B.P.789, El Oued, 39000, Algeria.
Elhafnaoui LaanezDepartment of Biochemistry, Faculty of Natural and Life Sciences, University of El Oued, B.P.789, El Oued, 39000, Algeria.ORCID 0000-0002-6543-2547
Badia Talbi-LanezDepartment of Biochemistry, Faculty of Natural and Life Sciences, University of El Oued, B.P.789, El Oued, 39000, Algeria.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

backgroundThe study focuses on evaluating the parasitic potential of novel metronidazole analogs using computational methods. Specifically, it aims to target key enzymes of oral anaerobes, including UDP-N-acetylglucosamine 1-carboxyvinyltransferase (MurA) of Fusobacterium nucleatum and DNA topoisomerase (Topo) of Prevotella intermedia.

objectiveThe objective is to assess the pharmacokinetic and toxicity properties of 368 novel nitroimidazole candidates through virtual screening. Additionally, the study aims to determine the binding affinity of the most promising candidates with the target proteins through molecular docking analyses.

methodsA combinatorial library of nitroimidazole candidates was constructed, and virtual screening was performed. Molecular docking analyses were conducted to evaluate the binding affinity of selected compounds with MurA and Topo. Further investigation involved molecular dynamic simulation to assess the stability of the compounds within the active sites of MurA and Topo.

resultsAll selected compounds exhibited activity against both MurA and Topo. Among them, Mnz11, Mnz12, and Mnz15 demonstrated the lowest binding free energies and IC

conclusionThe study concludes that the newly identified nitroimidazole candidates show promise as anti-parasitic agents, based on their activity against key enzymes of oral anaerobes and their pharmacokinetic properties evaluated through computational methods.

Indexed as

Antiparasitic AgentsNitroimidazolesDrug Evaluation, PreclinicalFusobacterium nucleatumHumansMolecular Docking SimulationMolecular Dynamics SimulationPrevotella intermediaAntiparasitic AgentsNitroimidazolesbinding affinityFusobacterium nucleatumimidazole derivativesmolecular dockingmolecular dynamicsprevotella intermediaRMSD.virtual screening

Identifiers

PMID39506436

What OpenQuestion holds

Textmetadata
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.