Functional Identification of 1-Deoxy-d-Xylulose-5-Phosphate Synthase (DXPS) as an Effective Herbicide Target for the Discovery of Novel Potent Inhibitors through Virtual Screening

• DOI: 10.1021/acs.jafc.4c12531
• Publication Date: 2025-06-04T00:05:30Z
• Authors: Di Zhang; Chunxue Wang; Tianyi Shen; Dejun Ma; Yu-Cheng Gu; Han Xu; Zhen Xi
• Keywords: Identification

1-Deoxy-d-xylulose-5-phosphate synthase (DXPS) is a key-limiting enzyme in the methylerythritol phosphate (MEP) pathway. With only two commercially available herbicides targeting DXPS, there still great amount of chemical space to explore new inhibitors DXPS with different skeletons. In this work, we first used CRISPR/Cas9 and virus-induced gene silencing (VIGS) methods identify essential function DXPS. Based on structure-based virtual screening herbicidal activity assay, screened active (19 24) novel chemotypes. The analysis chlorophyll content, surface plasmon resonance (SPR), molecular docking revealed mechanism action 19 24 greenhouse tests, postemergence pre-emergence activities (100 65%) Bixlozone 61%) BRACL (Brassica chinensis L.) at 750 g a.i./ha were comparable. This work provides framework optimization basis for development based