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In an attempt to search for natural product-derived antifungal agents, a series of novel anethole-derived hydroxamate compounds were designed and synthesized. Their chemical structures were characterized by 1H NMR, 13C NMR, FT-IR, ESI-MS, and element analysis. It was found from the in vitro antifungal activity bioassay that some of the target compounds showed better antifungal activity than that of the commercial fungicide thifluzamide. For example, compounds 6p (R= m -NO 2), 6q (R= p -NO 2), 6o (R= o -NO 2), and 6 t (R= p -Cl- o -F) displayed inhibitory rates of 88.2%, 88.2%, 80.9% and 80.9% against Gibberella zeae , respectively, which were better than that of the commercial fungicide thifluzamide. Meanwhile, compounds 6p (R= m -NO 2) and 6r (R= o , o -Cl) exhibited certain broad-spectrum inhibitory activity. Besides, the 3D-quantitative structure-activity relationship (3D-QSAR) study was carried out to investigate the relationship between the molecular structures of the target compounds and their antifungal activity. The possible binding mode between the target compound and succinate dehydrogenase (SDH) was also explored by molecular docking. [Display omitted] • Twenty anethole-derived hydroxamate compounds were designed and synthesized. • Some target compounds exhibited good antifungal activity. • The 3D-QSAR model was established to reveal the structure-activity relationship. • The binding mode of the target compound with SDH was explored by molecular docking. [ABSTRACT FROM AUTHOR]

For exploring novel natural product-derived herbicides, 16 novel α-campholenic aldehyde-based 4-methyl-1,2,4-triazole-thioether compounds were designed, synthesized, and characterized by FT-IR, 1H NMR, 13C NMR, ESI-MS and elemental analysis. The preliminary bioassay showed that, at 100 µg/mL, most of the target compounds displayed significant inhibition activity against root-growth of rape(Brassica campestris L.), with inhibition rates of 85.0%～98.2%(A-class activity level), much better than that of the positive control flumioxazin. In addition, an effective and reasonable 3D-QSAR model was established by CoMFA method in SYBYL-X 2.1.1 software. It was found that, the steric field was the major factor towards the herbicidal activity of the target compounds against B. campestris L., and the introduction of bulky groups into m- and p-position of the benzene ring was favourable to increase the herbicidal activity. This kind of title compounds deserved further study as potential leading compounds for the discovery and development of novel herbicidal agents. [ABSTRACT FROM AUTHOR]