ArticleBMC biotechnology2025
Antifungal activity and biocompatibility assessment with molecular docking and dynamic simulations of new pyrazole derivatives.
Article in BMC biotechnology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers, 1 of them a synthesis that pooled it.
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Who cites it
7 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Global trends inFrontiers in microbiology · 2025Pooled it
- Pyrene-linked heterocyclic pyrazoles: Synthesis, antimicrobial screening, and in silico molecular insights.Smart molecules : open access · 2026Article
- Eco-friendly synthesis of silver oxide nanoparticles using Nepeta cataria L. (Lamiaceae) flowers extract: a multifaceted study of their antimicrobial and hemocompatible potential.Scientific reports · 2026Article
- Design, synthesis, characterization, pharmacological evaluation and in silico ADMET and molecular docking and dynamics simulations of a novel series of N-substituted pyrazole from chalcone derivatives.Scientific reports · 2026Article
- GCMS and Molecular Docking Based Insights into the Antifungal Potential of Bacillus Bs-06 Against Fusarium oxysporum f. sp. lycopersici.The protein journal · 2026Article
- Molecular docking approaches in mycetoma: Toward improved patient management.PLoS neglected tropical diseases · 2026Review
- Eco-friendly synthesis of novel pyrazole derivatives and their anticancer and CDK2 inhibitory activities.RSC advances · 2025Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundBecause of their many bioactivities, which include psychoanalytic, antifungal, antihypertensive, anti-inflammatory, and antiviral properties, pyrazoles and their derivatives are attracting interest in pharmacology and medicine, the pressing need for novel fungicides is increased for lessened by the growing microbiological resistance of illnesses to recognized antibiotics.
objectiveThe current work validates the results and pyrazole binding sites as potent antifungals by investigating many pyrazole derivatives as antifungal agents. The biocompatibility was assessed using an HFB4 normal human skin cell line.
methodsThe biocompatibility was evaluated using an HFB4 normal human skin cell line and the findings of pyrazole binding sites were confirmed using molecular docking. The antifungal investigation was against 4 fungal pathogens: Aspergillus flavus ATCC 9643, A. niger ATCC 11414, Rhizopus oryzae ATCC 96382, and Penicillium chrysogenum ATCC 10106.
resultsAmong 20 different Pyrazole derivatives, Pyrazole 3b is the most effective compound against A. niger ATCC 11414 and A. flavus ATCC 9643 with IZDs and AIs of 32.0 mm (1.10) and 30.0 mm (1.0), respectively. Followed by compound 10b scored 28 and 20 mm for A. niger and P. chrysogenum ATCC 10106, respectively. While R. oryzae ATCC 96382 exhibited resistance with all pyrazole compounds. The study found that pyrazole 3b showed 100% antifungal activity between 1000 and 500 μg/ml, 50% at doses of 250 μg/ml, and no antifungal action at a dose of 125 μg/ml against the studied pathogenic fungal strains. The biocompatibility investigation showed that the 3b compound was completely safe with no IC
conclusionThe study found that pyrazole 3b was the most effective antifungal agent. The compounds' strong binding energies with fungi proteins suggest potential drug development.
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