{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,29]],"date-time":"2026-07-29T16:04:11Z","timestamp":1785341051810,"version":"3.55.0"},"reference-count":45,"publisher":"Wiley","issue":"4","license":[{"start":{"date-parts":[[2026,4,17]],"date-time":"2026-04-17T00:00:00Z","timestamp":1776384000000},"content-version":"vor","delay-in-days":16,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,4,1]],"date-time":"2026-04-01T00:00:00Z","timestamp":1775001600000},"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":[[2026,4]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    In this study, a series of pyrimidine derivatives incorporating a thiosemicarbazide functional group were synthesized, and their structures were thoroughly characterized using\n                    <jats:sup>1<\/jats:sup>\n                    H NMR,\n                    <jats:sup>13<\/jats:sup>\n                    C NMR, and HRMS. Biological assays demonstrate that compound\n                    <jats:bold>5a<\/jats:bold>\n                    exhibits exceptional in vitro antioxidant activity, with IC\n                    <jats:sub>50<\/jats:sub>\n                    values of 3.96 \u00b5g\/mL for DPPH radical scavenging and 2.01 \u00b5g\/mL for ABTS radical scavenging, both of which are lower than those of the reference standards vitamin C (6.38 \u00b5g\/mL) and trolox (8.04 \u00b5g\/mL). Compound\n                    <jats:bold>5k<\/jats:bold>\n                    shows significant in vitro \u03b1\u2010glucosidase inhibitory activity, achieving an IC\n                    <jats:sub>50<\/jats:sub>\n                    value of 38.62 \u00b5g\/mL, which is markedly lower than that of acarbose (237.48 \u00b5g\/mL). Meanwhile, molecular docking results reveal that compounds\n                    <jats:bold>5a<\/jats:bold>\n                    and\n                    <jats:bold>5k<\/jats:bold>\n                    establish strong binding affinity to intermolecular interactions with the active site of the NADPH oxidase (PDB ID: 2CDU) and human intestinal \u03b1\u2010glucosidase (PDB: 3TOP), respectively. Furthermore, molecular dynamics (MD) simulations indicate that compounds\n                    <jats:bold>5a<\/jats:bold>\n                    and\n                    <jats:bold>5k<\/jats:bold>\n                    forms stable interaction with the NADPH oxidase and human intestinal \u03b1\u2010glucosidase, primarily driven by van der Waals forces. In addition, ADMET and drug\u2010likeness analysis results show that the compound\n                    <jats:bold>5k<\/jats:bold>\n                    is safety and possess favorable physicochemical properties suitable for potential drug candidate.\n                  <\/jats:p>","DOI":"10.1002\/cbdv.71240","type":"journal-article","created":{"date-parts":[[2026,4,17]],"date-time":"2026-04-17T19:23:53Z","timestamp":1776453833000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Pyrimidine Derivatives Containing a Thiosemicarbazide Moiety as Potential Antioxidant and \u03b1\u2010Glucosidase Inhibitors: Synthesis, Bioactivity Evaluation, Molecular Docking, Molecular Dynamics Simulation, ADMET, and Drug\u2010Likeness 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