Evidence map›Paper›PMID 39844551›Full record

ArticleCurrent topics in medicinal chemistry2025

Synthesis, X-Ray Structure, Characterization, Antifungal Activity, DFT, and Molecular Simulation of a Novel Pyrazole Carboxylic Acid.

Said Tighadouini, Imane Yamari, Othmane Roby, Abdullah Y A Alzahrani, Oussama Abchir, Imane Nait Irahal, Rafik Saddik, Marilena Ferbinteanu, Samir Chtita

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Article in Current topics in medicinal chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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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

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3 · Its place in the literature

Who cites it

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4 · The record

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5 · Who and what money

Authors and funding

9 authors.

Said TighadouiniLaboratory of Organic Synthesis, Extraction, and Valorization, Faculty of Sciences Ain Chock, Hassan II University, Route d'El Jadida Km 2, Casablanca BP 5366, Morocco.
Imane YamariLaboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, B. P 7955 Casablanca, Morocco.
Othmane RobyLaboratory of Organic Synthesis, Extraction, and Valorization, Faculty of Sciences Ain Chock, Hassan II University, Route d'El Jadida Km 2, Casablanca BP 5366, Morocco.
Abdullah Y A AlzahraniDepartment of Chemistry, Faculty of Science and Arts, King Khalid University, Mohail Assir, Saudi Arabia.
Oussama AbchirLaboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, B. P 7955 Casablanca, Morocco.
Imane Nait IrahalHealth and Environment Laboratory, Faculty of Sciences Ain Chock, Hassan II University, Route d'El Jadida Km 2, Casablanca BP 5366, Morocco.
Rafik SaddikLaboratory of Organic Synthesis, Extraction, and Valorization, Faculty of Sciences Ain Chock, Hassan II University, Route d'El Jadida Km 2, Casablanca BP 5366, Morocco.
Marilena FerbinteanuInorganic Chemistry Department, Faculty of Chemistry, University of Bucharest, Bucharest 050663, Romania.
Samir ChtitaLaboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, B. P 7955 Casablanca, Morocco.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

backgroundThe search for new antifungal agents is critical due to the rising resistance of fungal pathogens to existing treatments. This study focuses on the synthesis and evaluation of a novel compound, 1-benzyl-5-methyl-1H-pyrazole-3-carboxylic acid (compound L1), as a potential antifungal agent.

methodsCompound L1 was synthesized and characterized using a range of analytical techniques, including 1H^1H1H NMR, 13C^{13}C13C NMR, FT-IR, GC-MS, and X-ray single crystal diffraction (XRD). The antifungal activity of the compound was assessed

resultsCompound L1 exhibited moderate antifungal activity with an IC50 value of 34.25 μg/mL. DFT studies confirmed the highly stable molecular structure of the compound. Molecular docking and dynamics simulations demonstrated that compound L1 had a higher affinity and stability when forming complexes with the crystal structure of CYP51, particularly in interaction with the tetrazole- based antifungal drug candidate VT1161 (PDB ID: 5TZ1). ADME/Tox evaluations indicated favorable drug-like properties for compound L1.

conclusionThe results suggest that compound L1 is a promising antifungal candidate, showing greater potential than fluconazole in the conducted evaluations. Further studies are warranted to explore its full therapeutic potential.

Indexed as

Antifungal AgentsCandida albicansCarboxylic AcidsDensity Functional TheoryPyrazolesCrystallography, X-RayDose-Response Relationship, DrugMicrobial Sensitivity TestsMolecular Docking SimulationMolecular Dynamics SimulationMolecular StructureSterol 14-DemethylaseStructure-Activity RelationshipAntifungal AgentsCarboxylic AcidsPyrazolesSterol 14-DemethylaseADMETox profileantifungal activityDensity Functional Theory calculationdynamic simulation.molecular dockingPyrazole carboxylic acid

Identifiers

PMID39844551

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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.