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In this study, a series of pyrazole\u2013fusaric acid derivatives 9a\u20139o were designed and synthesized via structural optimization of compound 7r. Among them, compound 9f exhibited good inhibition on Digitaria sanguinalis and Amaranthus retroflexus (inhibition &amp;gt;95%) even at 10 mg\/L via the small cup method. It exhibited excellent inhibition against D. sanguinalis and A. retroflexus (inhibition &amp;gt;90%, 150 g ai\/ha) via the pot bioassay superior to the positive control. Significantly, it showed good crop safety to maize, wheat, soybean, and cotton (the phytotoxicity &amp;lt;10%, 375 g ai\/ha). Additionally, compound 9f exhibited excellent inhibition on both SvTKL and NtPPO (IC50: 0.11, 1.00 mg\/L). Both molecular docking and molecular dynamics simulation confirmed that the complexes for SvTKL-9f and NtPPO-9f demonstrated strong stability. Altogether, there is potential to discover novel dual-target-inhibiting herbicide candidates by further structurally optimizing compound 9f.<\/jats:p>","DOI":"10.1021\/acs.jafc.6c01436","type":"journal-article","created":{"date-parts":[[2026,8,4]],"date-time":"2026-08-04T13:17:12Z","timestamp":1785849432000},"page":"24161-24172","source":"Crossref","is-referenced-by-count":0,"title":["Discovery of Pyrazole\u2013Fusaric\nAcid Derivatives\nas the Potential Herbicidal Lead Compounds Targeting Both Transketolase\nand Protoporphyrinogen Oxidase"],"prefix":"10.1021","volume":"74","author":[{"given":"Yongqi","family":"Liu","sequence":"first","affiliation":[{"name":"Hebei Agricultural University , , ,","place":["Baoding, P. R. China, 071001"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chengkun","family":"Li","sequence":"additional","affiliation":[{"name":"Hebei Agricultural University , , ,","place":["Baoding, P. R. 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