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To develop novel HPPD inhibitors, 40 diketonitrile derivatives were designed by active-fragment splicing, synthesized, and characterized. In vitro inhibitory assays against Echinochloa crus-galli HPPD (EcHPPD) showed that compound III-2 exhibited the strongest activity, with a half-maximal inhibitory concentration (IC50) of 0.132 \u03bcM, outperforming mesotrione (0.277 \u03bcM). Preliminary bioassays demonstrated that compound III-2 had excellent herbicidal activity against E. crus-galli and Arabidopsis thaliana (AT) at a dose of 150 g a.i.\/ha. Crop safety evaluations revealed that compound III-2 was safer than the commercial herbicides mesotrione and isoxaflutole in sorghum and soybean. Molecular docking and molecular dynamics simulations revealed stable binding to HPPD, while electrostatic potential and density functional theory analyses demonstrated favorable electronic properties underlying its high activity. Compound III-2 represents a promising lead for developing novel HPPD-inhibiting diketonitrile herbicides.<\/jats:p>","DOI":"10.1021\/acs.jafc.5c17631","type":"journal-article","created":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T14:04:10Z","timestamp":1785852250000},"page":"24103-24114","source":"Crossref","is-referenced-by-count":0,"title":["Design, Synthesis,\nand Herbicidal Activity of Novel\nDiketonitrile Derivatives as HPPD Inhibitors"],"prefix":"10.1021","volume":"74","author":[{"given":"Tengfei","family":"Ma","sequence":"first","affiliation":[{"name":"Northeast Agricultural University , , ,","place":["Harbin, China, 150030"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Siyi","family":"Yang","sequence":"additional","affiliation":[{"name":"Northeast Agricultural University , , ,","place":["Harbin, China, 150030"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ying","family":"Bian","sequence":"additional","affiliation":[{"name":"Northeast Agricultural University , , ,","place":["Harbin, China, 150030"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tiansong","family":"Li","sequence":"additional","affiliation":[{"name":"Northeast Agricultural University , , ,","place":["Harbin, China, 150030"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yi","family":"Zhang","sequence":"additional","affiliation":[{"name":"Northeast Agricultural University , , ,","place":["Harbin, China, 150030"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yongfeng","family":"Yao","sequence":"additional","affiliation":[{"name":"Northeast Agricultural University , , ,","place":["Harbin, China, 150030"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bowen","family":"Ye","sequence":"additional","affiliation":[{"name":"Northeast Agricultural University , , ,","place":["Harbin, China, 150030"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4265-6879","authenticated-orcid":true,"given":"Ying","family":"Fu","sequence":"additional","affiliation":[{"name":"Northeast Agricultural University , , ,","place":["Harbin, China, 150030"]},{"name":"Northeast Agricultural University , , ,","place":["Harbin, China, 150030"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7731-752X","authenticated-orcid":true,"given":"Fei","family":"Ye","sequence":"additional","affiliation":[{"name":"Northeast Agricultural University , , ,","place":["Harbin, China, 150030"]},{"name":"Northeast Agricultural University , , ,","place":["Harbin, China, 150030"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,7,31]]},"reference":[{"key":"2026081208080421900_cit1","doi-asserted-by":"publisher","first-page":"8523","DOI":"10.1021\/acs.jafc.7b03851","article-title":"4-hydroxyphenylpyruvate\ndioxygenase inhibitors: from chemical biology to agrochemicals","volume":"65","author":"Ndikuryayo","year":"2017","journal-title":"J. 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