FM ‐3224: A potent triazolinone‐based fungicide with broad‐spectrum activity and computational support for putative dual‐target binding

BACKGROUND: Asian soybean rust (ASR), caused by Phakopsora pachyrhizi, remains difficult to control because resistance has reduced the effectiveness of several major fungicide classes. In this study, we designed 1,2,4-oxadiazole derivatives bearing tetrazolinone or triazolinone fragments through fragment recombination and then explored the putative target-binding characteristics of the lead compound by computational methods. RESULTS: and the Saccharomyces cerevisiae bc1 complex, and density functional theory (DFT) calculations indicated a relatively small HOMO-LUMO gap (0.16815 a.u.), suggesting comparatively favorable electronic responsiveness. CONCLUSION: FM-3224 is a promising broad-spectrum lead compound. The biological results establish its strong fungicidal potential, whereas the docking and DFT analyses provide computational support for further investigation of its putative dual-target binding mode.