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The biocompatibility was assessed using an HFB4 normal human skin cell line.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>\n                      The 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:\n                      <jats:italic>Aspergillus flavus<\/jats:italic>\n                      ATCC 9643,\n                      <jats:italic>A. niger<\/jats:italic>\n                      ATCC 11414,\n                      <jats:italic>Rhizopus oryzae<\/jats:italic>\n                      ATCC 96382, and\n                      <jats:italic>Penicillium chrysogenum<\/jats:italic>\n                      ATCC 10106.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>\n                      Among 20 different Pyrazole derivatives, Pyrazole\n                      <jats:bold>3b<\/jats:bold>\n                      is the most effective compound against\n                      <jats:italic>A. niger<\/jats:italic>\n                      ATCC 11414 and\n                      <jats:italic>A. flavus<\/jats:italic>\n                      ATCC 9643 with IZDs and AIs of 32.0\u00a0mm (1.10) and 30.0\u00a0mm (1.0), respectively. Followed by compound\n                      <jats:bold>10b<\/jats:bold>\n                      scored 28 and 20\u00a0mm for\n                      <jats:italic>A. niger<\/jats:italic>\n                      and\n                      <jats:italic>P. chrysogenum<\/jats:italic>\n                      ATCC 10106, respectively. While\n                      <jats:italic>R. oryzae<\/jats:italic>\n                      ATCC 96382 exhibited resistance with all pyrazole compounds. The study found that pyrazole\n                      <jats:bold>3b<\/jats:bold>\n                      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\n                      <jats:bold>3b<\/jats:bold>\n                      compound was completely safe with no IC\n                      <jats:sub>50<\/jats:sub>\n                      dose obtained. The effectiveness of several pyrazole compounds against fungal targets was confirmed through molecular docking studies. The results highlighted that compounds\n                      <jats:bold>3b, 3g, 3h, 10b, 7<\/jats:bold>\n                      , and\n                      <jats:bold>12<\/jats:bold>\n                      displayed strong binding energies, effectively engaging with the active sites of key proteins in various fungi such as FDC1 in\n                      <jats:italic>A. niger<\/jats:italic>\n                      , uridine diphosphate\n                      <jats:italic>N<\/jats:italic>\n                      -acetylglucosamine (UDP-GlcNAc) in\n                      <jats:italic>A. flavus<\/jats:italic>\n                      , and Adenosine 5\u2032-phosphosulfate kinase in\n                      <jats:italic>P. chrysogenum<\/jats:italic>\n                      . These interactions encompassed diverse molecular bonding types, suggesting these compounds\u2019 potential to hinder enzyme activity and demonstrate notable antifungal properties. Additionally, the computational ADMET \u201cAbsorption\u2013distribution\u2013metabolism\u2013excretion\u2013toxicity\u201d analysis of these compounds revealed adherence to Lipinski\u2019s rules, indicating favorable physicochemical characteristics. The molecular dynamic simulations of Adenosine 5\u2019-phosphosulfate kinase in\n                      <jats:italic>P. chrysogenum<\/jats:italic>\n                      , UDP-N-acetylglucosamine in\n                      <jats:italic>A. flavus<\/jats:italic>\n                      , and FDC1 in\n                      <jats:italic>A. niger<\/jats:italic>\n                      with\n                      <jats:bold>10b<\/jats:bold>\n                      also demonstrated the formation of stable complexes with favorable values of Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), Solvent Accessible Surface Area (SASA), and Radius of Gyration (Rg). These findings support the compounds\u2019 potential in ongoing therapeutic development projects.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Conclusion<\/jats:title>\n                    <jats:p>\n                      The study found that pyrazole\n                      <jats:bold>3b<\/jats:bold>\n                      was the most effective antifungal agent. The compounds\u2019 strong binding energies with fungi proteins suggest potential drug development.\n                    <\/jats:p>\n                  <\/jats:sec>","DOI":"10.1186\/s12896-025-00948-8","type":"journal-article","created":{"date-parts":[[2025,2,6]],"date-time":"2025-02-06T03:05:18Z","timestamp":1738811118000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":17,"title":["Antifungal activity and biocompatibility assessment with molecular docking and dynamic simulations of new pyrazole derivatives"],"prefix":"10.1186","volume":"25","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3009-332X","authenticated-orcid":false,"given":"Basma T.","family":"Abd-Elhalim","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3766-8202","authenticated-orcid":false,"given":"Ghada G.","family":"El-Bana","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5312-4870","authenticated-orcid":false,"given":"Ahmed F.","family":"El-Sayed","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9896-8789","authenticated-orcid":false,"given":"Ghada E.","family":"Abdel-Ghani","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2025,2,6]]},"reference":[{"key":"948_CR1","doi-asserted-by":"publisher","first-page":"5897","DOI":"10.1016\/j.bmcl.2007.07.105","volume":"17","author":"M Johnson","year":"2007","unstructured":"Johnson M, Younglove B, Lee L, LeBlanc R, Holt H, Hills P, Mackay H, Brown T, Mooberry LS, Lee M. 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