{
    "abstract": "Because 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.\nThe 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.\nThe 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.\nAmong 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\u00a0mm (1.10) and 30.0\u00a0mm (1.0), respectively. Followed by compound 10b scored 28 and 20\u00a0mm 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\u00a0\u03bcg/ml, 50% at doses of 250\u00a0\u03bcg/ml, and no antifungal action at a dose of 125\u00a0\u03bcg/ml against the studied pathogenic fungal strains. The biocompatibility investigation showed that the 3b compound was completely safe with no IC\nThe study found that pyrazole 3b was the most effective antifungal agent. The compounds' strong binding energies with fungi proteins suggest potential drug development.",
    "authors": [
        {
            "affiliation": "Department of Agricultural Microbiology, Faculty of Agriculture, Ain Shams University, PO Box 68, Hadayek Shoubra, Shubra El-Khaimah, Cairo, 11241, Egypt. basma.talaat@agr.asu.edu.eg.",
            "firstname": "Basma T",
            "initials": "BT",
            "lastname": "Abd-Elhalim"
        },
        {
            "affiliation": "Department of Chemistry, Faculty of Science, Mansoura University, El-Gomhoria Street, Mansoura, ET-35516, Egypt.\nMansoura University Student's Hospital, Mansoura University, El-Gomhoria Street, Mansoura, ET-35516, Egypt.",
            "firstname": "Ghada G",
            "initials": "GG",
            "lastname": "El-Bana"
        },
        {
            "affiliation": "Microbial Genetics Department, Biotechnology Research Institute, National Research Centre, Giza, Dokki, 12622, Egypt.\nEgypt Center for Research and Regenerative Medicine (ECRRM), Cairo, Egypt.",
            "firstname": "Ahmed F",
            "initials": "AF",
            "lastname": "El-Sayed"
        },
        {
            "affiliation": "Department of Chemistry, Faculty of Science, Mansoura University, El-Gomhoria Street, Mansoura, ET-35516, Egypt.",
            "firstname": "Ghada E",
            "initials": "GE",
            "lastname": "Abdel-Ghani"
        }
    ],
    "conclusions": "The study found that pyrazole 3b was the most effective antifungal agent. The compounds' strong binding energies with fungi proteins suggest potential drug development.",
    "copyrights": "\u00a9 2025. The Author(s).",
    "doi": "10.1186/s12896-025-00948-8",
    "journal": "BMC biotechnology",
    "keywords": [
        "Antifungal activity",
        "Biocompatibility activity",
        "Dynamic simulations",
        "Molecular docking",
        "Pyrazole derivatives"
    ],
    "methods": null,
    "publication_date": "2025-02-07",
    "pubmed_id": "39915777\n17827004\n19896853\n19010670\n21664130\n21507638\n23449067\n24681068\n25759955\n32530619\n37283465\n37298285\n37328442\n37301893\n37798429\n21982300\n34278794\n34771004\n33862474\n8083535\n33216530\n38646697\n38720452\n3069196\n20207544\n20164282\n11091055\n17284090\n22902032\n28698522\n31926784\n20053480\n38030964\n35163569\n36975487\n27744115\n35530753",
    "results": "Among 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\u00a0mm (1.10) and 30.0\u00a0mm (1.0), respectively. Followed by compound 10b scored 28 and 20\u00a0mm 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\u00a0\u03bcg/ml, 50% at doses of 250\u00a0\u03bcg/ml, and no antifungal action at a dose of 125\u00a0\u03bcg/ml against the studied pathogenic fungal strains. The biocompatibility investigation showed that the 3b compound was completely safe with no IC",
    "title": "Antifungal activity and biocompatibility assessment with molecular docking and dynamic simulations of new pyrazole derivatives.",
    "xml": "<Element 'PubmedArticle' at 0x788503153920>"
}