Abstract
In order to investigate the biological activity of novel 1,2,4-triazole compounds, seventeen novel 1,2,4-triazole derivatives containing pyridine moiety were synthesized under microwave assistant condition by multi-step reactions. The structures were characterized by 1H NMR, MS and elemental analyses. The target compounds were evaluated for their fungicidal activities against Stemphylium lycopersici (Enjoji) Yamamoto, Fusarium oxysporum. sp. cucumebrium, and Botrytis cinerea in vivo, and the results indicated that some of the title compounds displayed excellent fungicidal activities. Theoretical calculation of the title compound was carried out with B3LYP/6-31G (d,p). The full geometry optimization was carried out using 6-31G (d,p) basis set, and the frontier orbital energy, atomic net charges were discussed, and the structure-activity relationship was also studied.
Highlights
IntroductionVarious nitrogen heterocyclic rings are known to exhibit interesting biological activities [1,2,3,4,5,6,7,8,9], such as triazole derivatives, thiazole derivatives, oxazole derivatives, and so on
The synthesis procedures for title compounds were shown in Scheme 1
Taking the DFT result for example, the geometry of the frame of the compound 5h is hardly influenced by the introduction of, either the pyridine ring, 1,2,4-triazole ring, thioether group, or phenyl ring (Figure 3)
Summary
Various nitrogen heterocyclic rings are known to exhibit interesting biological activities [1,2,3,4,5,6,7,8,9], such as triazole derivatives, thiazole derivatives, oxazole derivatives, and so on. 1,2,4-Triazole derivatives represent one of the most biologically active classes of heterocyclic compounds, and their derivatives are characterized with a broad spectrum of biological activity, including anti-cancer activity [12], antiparasitic activity [13], larvicidal activity[14], antifungal activity [15], herbicidal activity [16,17], antioxidant activity [18], cytostatic activity [19], brassinosteroid biosynthesis inhibitors [20], antimicrobial activity [21], and so on. The pyridine nucleus exists in numerous natural products and is extremely important in the chemistry of biological systems, such as antioxidant activity [27], antimicrobial activity [28], acetylcholinesterase inhibitors [29], antibacterial activity [30,31], anticancer activity [32,33], anti-HBV activity [34], and so on. The antifungal activities of these compounds were tested in vivo
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