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Many antimicrobial agents act by targeting those specific enzymes to inhibit bacterial or fungal cell wall formation. In this context, we aimed to synthesize a novel series of\n                    <jats:italic>N<\/jats:italic>\n                    \u2010substituted\u20102\u2010[3\u2010(methylsulfonyl)\u20102\u2010oxoimidazolidine\u20101\u2010carbonyl]hydrazine\u20101\u2010carbothioamide derivatives (\n                    <jats:bold>1<\/jats:bold>\n                    \u2013\n                    <jats:bold>16<\/jats:bold>\n                    ). The structures of the synthesized compounds (\n                    <jats:bold>1<\/jats:bold>\n                    \u2013\n                    <jats:bold>16<\/jats:bold>\n                    ) were elucidated by using spectroscopic methods such as IR,\n                    <jats:sup>1<\/jats:sup>\n                    H NMR,\n                    <jats:sup>13<\/jats:sup>\n                    C NMR,\n                    <jats:sup>13<\/jats:sup>\n                    C APT NMR, and 2D NMR, as well as elemental analysis data. All thiosemicarbazide compounds (\n                    <jats:bold>1<\/jats:bold>\n                    \u2013\n                    <jats:bold>16<\/jats:bold>\n                    ) were screened for antimicrobial activity against seven bacteria (\n                    <jats:italic>Staphylococcus aureus<\/jats:italic>\n                    , MRSA,\n                    <jats:italic>Staphylococcus epidermidis<\/jats:italic>\n                    ,\n                    <jats:italic>Escherichia coli<\/jats:italic>\n                    ,\n                    <jats:italic>Klebsiella pneumoniae<\/jats:italic>\n                    ,\n                    <jats:italic>Pseudomonas aeruginosa<\/jats:italic>\n                    , and\n                    <jats:italic>Enterococcus faecalis<\/jats:italic>\n                    ) and three fungi (\n                    <jats:italic>Candida albicans<\/jats:italic>\n                    ,\n                    <jats:italic>Candida tropicalis<\/jats:italic>\n                    , and\n                    <jats:italic>Candida parapsilosis<\/jats:italic>\n                    ) strains. Among the compounds,\n                    <jats:bold>3<\/jats:bold>\n                    and\n                    <jats:bold>14<\/jats:bold>\n                    demonstrated the highest antibacterial activities against\n                    <jats:italic>S. aureus<\/jats:italic>\n                    with the MIC values in the range of 156.24\u2013312.5\u00a0\u00b5g\/mL. On the other hand, compound\n                    <jats:bold>9<\/jats:bold>\n                    showed the strongest antifungal activity in the series against all three fungi strains, with the MIC values in the range of 39.06\u2013312.5\u00a0\u00b5g\/mL. Furthermore, compound\n                    <jats:bold>9<\/jats:bold>\n                    was found to successfully bind to exo\u2010\u03b2\u2010(1,3)\u2010glucanase using molecular docking and dynamics simulations run for 500\u00a0ns. The physicochemical, pharmacokinetic, and ADMET properties of compounds were also investigated and analyzed by in silico programs.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202503059","type":"journal-article","created":{"date-parts":[[2026,1,8]],"date-time":"2026-01-08T12:11:22Z","timestamp":1767874282000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Exploring New Thiosemicarbazide Derivatives Bearing Imidazolidine Ring as Potential Antimicrobial Agents: Design, Synthesis, and Molecular Dynamics Studies"],"prefix":"10.1002","volume":"23","author":[{"given":"Faika","family":"Ba\u015fo\u011flu","sequence":"first","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy Near East University  Mersin T\u00fcrkiye"},{"name":"DESAM Institute Near East University  Mersin T\u00fcrkiye"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Merve","family":"Ataman","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Microbiology, Faculty of Pharmacy \u0130stanbul Aydin University  \u0130stanbul T\u00fcrkiye"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4569-008X","authenticated-orcid":false,"given":"Fatih","family":"Tok","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, Faculty of Pharmacy Marmara University  \u0130stanbul T\u00fcrkiye"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Berna \u00d6zbek","family":"\u00c7elik","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Microbiology, Faculty of Pharmacy \u0130stanbul University  \u0130stanbul T\u00fcrkiye"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdulilah","family":"Ece","sequence":"additional","affiliation":[{"name":"Department of Medical Biochemistry, Faculty of Medicine Biruni University  \u0130stanbul T\u00fcrkiye"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,1,8]]},"reference":[{"key":"e_1_2_8_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.glmedi.2024.100081"},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.2147\/IDR.S234610"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0140-6736(21)02724-0"},{"key":"e_1_2_8_5_1","unstructured":"B. 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