FM-3224: A potent triazolinone-based fungicide with broad-spectrum activity and computational support for putative dual-target binding
Abstract
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: Twenty-four target compounds were synthesized and evaluated against P. pachyrhizi, Pseudoperonospora cubensis, Blumeria graminis, and Corynespora cassiicola. Among them, the triazolinone derivative B9 (FM-3224) showed the best overall performance. Against P. pachyrhizi, FM-3224 gave an EC50 of 0.82 mg L-1, compared with 2.65 mg L-1 for flufenoxadiazam and 3.08 mg L-1 for metyltetraprole. FM-3224 also showed strong activity against the other three pathogens. Docking analyses suggested favorable interactions of FM-3224 with HDAC4 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. © 2026 Society of Chemical Industry.
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