{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,14]],"date-time":"2026-03-14T13:08:16Z","timestamp":1773493696843,"version":"3.50.1"},"reference-count":60,"publisher":"Wiley","issue":"12","license":[{"start":{"date-parts":[[2025,8,28]],"date-time":"2025-08-28T00:00:00Z","timestamp":1756339200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2025,8,28]],"date-time":"2025-08-28T00:00:00Z","timestamp":1756339200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry &amp;amp; Biodiversity"],"published-print":{"date-parts":[[2025,12]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Five 1\u2010heterocyclic substituted diaminothiourea compounds (\n                    <jats:bold>1a\u2013e<\/jats:bold>\n                    ) were synthesized and characterized by FT\u2010IR, NMR, and high\u2010resolution mass spectrometry (HR\u2010MS) (ESI). Compound\n                    <jats:bold>1d<\/jats:bold>\n                    with the highest antifungal activity against\n                    <jats:italic>Fusarium graminearum<\/jats:italic>\n                    (EC\n                    <jats:sub>50<\/jats:sub>\n                    \u00a0=\u00a025.791\u00a0mg\/L) was reacted with substituted 2\u2010pyridinecarboxaldehyde to obtain seven 1,5\u2010heterocyclic substituted diaminothiourea compounds (\n                    <jats:bold>2a\u2013g<\/jats:bold>\n                    ). In vitro fungal activity revealed that the antifungal activities (values of EC\n                    <jats:sub>50<\/jats:sub>\n                    [22.058\u201325.684]) of compounds (\n                    <jats:bold>2a\u2013g<\/jats:bold>\n                    ) were better than that of compound\n                    <jats:bold>1d<\/jats:bold>\n                    (EC\n                    <jats:sub>50<\/jats:sub>\n                    \u00a0=\u00a025.791\u00a0mg\/L), with\n                    <jats:bold>2d<\/jats:bold>\n                    (6\u2010fluoropyridine substitution) demonstrating the best antifungal activity (EC\n                    <jats:sub>50<\/jats:sub>\n                    \u00a0=\u00a022.058\u00a0mg\/L). On the basis of previous research results, a stable and reliable 3D\u2010QSAR model (\n                    <jats:italic>q<\/jats:italic>\n                    <jats:sup>2<\/jats:sup>\n                    \u00a0=\u00a00.660, ONC\u00a0=\u00a04,\n                    <jats:italic>r<\/jats:italic>\n                    <jats:sup>2<\/jats:sup>\n                    \u00a0=\u00a00.973,\n                    <jats:italic>F<\/jats:italic>\n                    \u00a0=\u00a0181.556, SEE\u00a0=\u00a01.669) was established, and 36 compounds were further designed. Among these,\n                    <jats:bold>PRE\u20101<\/jats:bold>\n                    emerged as a promising candidate, and the synthetic route was also designed. Molecular docking confirmed\n                    <jats:bold>2d<\/jats:bold>\n                    \u2019s lowest docking energy and formation of hydrogen bonds with 10 amino acids. The ADMET predictions indicated mild eye irritant for\n                    <jats:bold>2f<\/jats:bold>\n                    and favorable pharmacokinetics for all derivatives, including low inhibition of Cytochrome P450 enzymes (CYP2D6) and minimal blood\u2013brain barrier penetration.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.202501452","type":"journal-article","created":{"date-parts":[[2025,8,28]],"date-time":"2025-08-28T20:10:42Z","timestamp":1756411842000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Synthesis, Antifungal Activity, and Establishment of 3D\u2010QSAR Model of Heterocyclic Substituted Diaminothiourea Derivatives"],"prefix":"10.1002","volume":"22","author":[{"given":"Yu Ying","family":"Han","sequence":"first","affiliation":[{"name":"College of Chemistry and Chemical Engineering Shaanxi University of Science and Technology  Xi'an China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-5836-295X","authenticated-orcid":false,"given":"Ying Hui","family":"Ren","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering Northwest University  Xi'an China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yun","family":"Hao","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering Northwest University  Xi'an China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yang Ming","family":"Dong","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering Northwest University  Xi'an China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jie","family":"Huang","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering Northwest University  Xi'an China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"HaiXia","family":"Ma","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering Northwest University  Xi'an China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bin","family":"Yang","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering Northwest University  Xi'an China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2025,8,28]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1094\/PDIS-03-19-0572-RE"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1OB90103F"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1094\/PDIS-08-22-1998-SR"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jafc.8b02626"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jafc.1c08391"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2016.07.059"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jafc.1c00365"},{"key":"e_1_2_9_9_1","first-page":"949","article-title":"Impact of Fusarium Head Blight Epidemics on the Mycotoxins' Accumulation in Winter Wheat Grains","volume":"34","author":"Cotuna O.","year":"2022","journal-title":"Emirates Journal of Food and Agriculture"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jafc.3c00499"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1094\/PDIS-03-20-0627-RE"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1094\/PDIS-06-21-1314-RE"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.5560\/znb.2013-2289"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.4c01839"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12039-020-01881-3"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.1094\/PDIS-11-20-2492-RE"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.1002\/aoc.7345"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2018.12.109"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2019.07.022"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1039\/C9OB01338E"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1002\/cbdv.202201107"},{"issue":"11","key":"e_1_2_9_22_1","first-page":"2267","article-title":"Structure, Magnetic Property, Bacteriostatic Activity, and Large Magnetocaloric Effect of a Tetranuclear Gd(III)\u2010Based Cluster","volume":"38","author":"Hou Y. 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