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<p>Insecticides play a vital role in protecting agricultural products, ensuring food safety and facilitating human life. However, their widespread and unthinking use is causing resistance and cross-resistance in insects, as well as serious environmental pollution. In this study, molecular docking studies were carried out on compounds with different heterocyclic structures designed against GABA and ryanodine receptors. The results showed 1.5-fold better binding affinity than chlorantraniliprole for both targets. In addition, in silico ADME calculations of the compounds were carried out before proceeding to the synthetic step of the study. Eight novel compounds were selected and synthesized for both target receptors, exhibiting the most active physicochemical/pharmacokinetic properties. Insecticidal activities were performed in two pest species: <i>M. percisace</i> and <i>T. vaporariorum</i> and compounds <b>5a</b> and <b>5d</b> were found to be most potent against adult and nymph species <i>M. percisace</i> and <i>T. vaporariorum,</i> respectively. These compounds also exhibited the best antimicrobial activity.</p>

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Synthesis of novel pyrazole derivatives: in silico calculations, antimicrobial and insecticidal activity

  • 期刊论文

  • 发表日期：

    2026年6月24日

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  • Arif Mermer,
  • Sibel Yorulmaz,
  • Burak Tüzün

摘要

Insecticides play a vital role in protecting agricultural products, ensuring food safety and facilitating human life. However, their widespread and unthinking use is causing resistance and cross-resistance in insects, as well as serious environmental pollution. In this study, molecular docking studies were carried out on compounds with different heterocyclic structures designed against GABA and ryanodine receptors. The results showed 1.5-fold better binding affinity than chlorantraniliprole for both targets. In addition, in silico ADME calculations of the compounds were carried out before proceeding to the synthetic step of the study. Eight novel compounds were selected and synthesized for both target receptors, exhibiting the most active physicochemical/pharmacokinetic properties. Insecticidal activities were performed in two pest species: M. percisace and T. vaporariorum and compounds 5a and 5d were found to be most potent against adult and nymph species M. percisace and T. vaporariorum, respectively. These compounds also exhibited the best antimicrobial activity.