2026-10-14T04:55:17Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34021764 2026-09-29T07:06:44Z category_4 category_19 category_21 category_873 category_39 category_734 category_132 category_133 category_134 portal_63 item_type_6 month_year_09_2026

Discovery of Benzoxazole–Pyrimidinedione Hybrids as Novel Protoporphyrinogen Oxidase Inhibitors Juan He (381034) Hongyou Fang (25135821) Zhanao Zhao (25135824) Yani Mu (25135827) Shaopeng Wei (9470335) Zhiqin Ji (2497342) Biochemistry Pharmacology Biotechnology Chemical Sciences not elsewhere classified Ecology Biological Sciences not elsewhere classified Infectious Diseases Plant Biology Virology showed herbicidal activity provide valuable insights monocotyledonous weed species improve application performance computational evidence consistent promising new class petri dish assays address herbicide resistance xii08 </ b xii07 </ b promising post greenhouse assays synthesized compounds selected dicotyledonous potential mode hopping strategy herbicide discovery good pre generation herbicides findings suggest established target efficacy relative benzoxazole motif Protoporphyrinogen oxidase (PPO) is a well-established target for herbicide discovery. However, the development of new PPO inhibitors featuring novel scaffolds remains highly desirable to address herbicide resistance and improve application performance. In this study, a scaffold-hopping strategy was employed to incorporate a benzoxazole motif into pyrimidinedione-based PPO inhibitor frameworks, leading to the design and synthesis of a series of benzoxazole–pyrimidinedione hybrids. Among the synthesized compounds, <b>XII07</b> and <b>XII08</b> showed herbicidal activity against selected dicotyledonous and monocotyledonous weed species in Petri dish assays, together with promising post-emergence and moderate-to-good pre-emergence activities in greenhouse assays, although their efficacy relative to flumioxazin varied among weed species. Protoporphyrin IX accumulation assays and molecular docking studies provided biochemical and computational evidence consistent with PPO inhibition as a potential mode of action. These findings suggest that benzoxazole–pyrimidinedione hybrids may represent a promising new class of PPO inhibitors and provide valuable insights for the rational design of next-generation herbicides. 2026-09-29T00:00:00Z Text Journal contribution 10.1021/acs.jafc.6c06277.s001 https://figshare.com/articles/journal_contribution/Discovery_of_Benzoxazole_Pyrimidinedione_Hybrids_as_Novel_Protoporphyrinogen_Oxidase_Inhibitors/34021764 CC BY-NC 4.0