Synthesis, Molecular Docking and Evaluation of Hetaryl Fragment Tagged 1H-1,2,4-Triazole Derivatives As Nematicidal Agents

IF 0.4 Q4 CHEMISTRY, MULTIDISCIPLINARY Jordan Journal of Chemistry Pub Date : 1900-01-01 DOI:10.47014/16.1.1
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引用次数: 1

Abstract

New hetaryl fragment tagged 1H-1,2,4-triazole derivatives 7a-l were designed and synthesized via Suzuki coupling between the bromo derivatives 4-6, which were used as key intermediates for the synthesis of our targets and the appropriate boronic acid. The structures of the newly synthesized compounds were unambiguously confirmed through physico-chemical analysis (1H, 13C NMR and mass spectra). Six synthesized 1,2,4-triazole derivatives were selected to evaluate the potential nematocidal effect and to analyze their structure-activity relationships. Nematocidal activity of the compounds at (50, 100, 200, 300, 400 and 500 µM) was tested against Bursaphelenchus xylophilus nematode wherein the best activity was recorded for compound 7e (52.1% ± 1.8 mortality at 100 µM). The highest mortality rates of 88% and 55% were observed for 7e and 7h, respectively at 500 μM after exposure for 6 h. The molecular docking of compounds 7e, 7h and 7g has been studied and its results revealed that the newly designed hetaryl fragment tagged 1H-1,2,4-triazole derivatives bind to the hydrophobic pocket and polar contact with high affinity.
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Hetaryl片段标记1h -1,2,4-三唑类杀线虫剂的合成、分子对接及评价
通过溴衍生物4-6之间的Suzuki偶联,设计并合成了标记1h -1,2,4-三唑衍生物7a-l的新己基片段,并将其作为合成目标物和合适硼酸的关键中间体。通过物理化学分析(1H, 13C NMR和质谱)明确了新合成化合物的结构。选择6个合成的1,2,4-三唑衍生物,评价其潜在的杀线虫作用,并分析其构效关系。测定了化合物在(50、100、200、300、400和500µM)下的杀线虫活性,其中化合物7e在100µM下的杀线虫活性最高(52.1%±1.8)。在500 μM下暴露6h后,7e和7h的死亡率最高,分别为88%和55%。对化合物7e、7h和7g的分子对接进行了研究,结果表明,新设计的带有1h -1,2,4-三唑衍生物的己烯基片段与疏水袋和极性接触具有高亲和力。
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Jordan Journal of Chemistry
Jordan Journal of Chemistry CHEMISTRY, MULTIDISCIPLINARY-
CiteScore
0.50
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发文量
7
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