Meloidogyne incognita is an economically dominant pathogen infesting a wide range of crops curbing their growth and productivity. Deregistration of frontline nematicides has necessitated exploration of innovative and novel class of structurally diverse nematicides with streamlined activity. In this context, N-alkylated derivatives of isatin known for their remarkable biological profile were synthesized, characterized and evaluated in vitro for their antinemic character followed by in silico studies for their mode of action and toxicological studies for their fitness as agrochemical. The antinemic evaluation was carried by egg hatch inhibition and juvenile mortality and its effect on egg hatching. Compounds 1 and 2a exhibited nematicidal potential and significantly decreased egg hatching and increased juvenile mortality. For egg hatch inhibition LC50 and LC95 values for 1 were found to be 0.125 and 1.380 mg/ml and for compound 2a, 0.457 and 8.511 mg/ml respectively. For juvenile mortality LC50 and LC95 values for 1 were found to be 0.109 and 0.776 mg/ml and for 2a, 0.190 and 1.380 mg/ml respectively. For insights into the mode of action of the synthesized molecules, in silico studies for the targeted effects were conducted which revealed novel interaction with pathogenic protein - Aspartyl protease. Computational studies on the drug-ability and potential toxicity of the selected compounds revealed they belonged to class IV and are safe. With good reasons, our compounds hold value for their exploration in agrochemical industry and thus, this study identifies a new scaffold with useful level of nematicidal activity for its use in agriculture industry.

中文翻译：

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N-烷基靛红衍生物：作用模式的合成、杀线虫评价和蛋白质靶标鉴定

南方根结线虫是一种经济上占主导地位的病原体，它侵染范围广泛的作物，抑制了它们的生长和生产力。前线杀线虫剂的注销需要探索具有简化活性的创新和新型结构多样的杀线虫剂。在这种情况下，合成、表征和评估了以其卓越的生物学特性而闻名的靛红的 N-烷基化衍生物的抗胺特性，然后对其作用方式进行了计算机模拟研究，并对其作为农用化学品的适应性进行了毒理学研究。通过卵孵化抑制和幼鱼死亡率及其对卵孵化的影响进行抗毒评价。化合物 1 和 2a 表现出杀线虫潜力并显着降低卵孵化率和增加幼鱼死亡率。对于卵孵化抑制，发现 1 的 LC50 和 LC95 值分别为 0.125 和 1.380 毫克/毫升，化合物 2a 的 LC50 和 LC95 值分别为 0.457 和 8.511 毫克/毫升。对于青少年死亡率，发现 1 的 LC50 和 LC95 值分别为 0.109 和 0.776 毫克/毫升，而 2a 的 LC50 和 LC95 值分别为 0.190 和 1.380 毫克/毫升。为了深入了解合成分子的作用模式，对靶向作用进行了计算机模拟研究，揭示了与致病蛋白 - 天冬氨酰蛋白酶的新相互作用。对所选化合物的成药能力和潜在毒性的计算研究表明它们属于 IV 类并且是安全的。有充分的理由，我们的化合物在农业化学工业中的探索具有价值，因此，本研究确定了一种具有有用水平的杀线虫活性的新支架，可用于农业工业。