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August 16, 2026Chemical and Biological Technologies in AgricultureOpen Access

Design, synthesis, crystal structure, fungicidal activity and in silico study of novel pyrazole carboxamide derivatives containing flexible chain

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Authors

JTJianying TongTJTao JinLMLi‐Jing Min

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Overview

In vitro and in silico study demonstrates selective fungicidal activity of pyrazole carboxamides against crop pathogens, indicating potential as novel succinate dehydrogenase inhibitors.

Key Points

  • To design, synthesize, and evaluate a novel series of flexible-chain pyrazole carboxamide derivatives as potential succinate dehydrogenase inhibitor fungicides against plant pathogens.
  • Synthesized and characterized 15 novel pyrazole-carboxamide derivatives (compounds 6a–6o).
  • Evaluated in vitro fungicidal activity against ten plant pathogenic fungi at a concentration of 50 µg/mL.
  • Characterized lead compound 6b using X-ray crystallography, Hirshfeld surface analysis, energy framework analysis, DFT calculations, molecular docking, and molecular dynamics simulations against succinate dehydrogenase.
  • Most synthesized derivatives exhibited selective and moderate fungicidal activity across the panel of ten plant pathogens at 50 µg/mL.
  • Compound 6b demonstrated prominent fungicidal efficacy against Sclerotinia sclerotiorum with an 87.5% inhibition rate.
  • Crystallographic and computational analyses revealed that 6b forms stable intermolecular hydrogen bonds and π-interactions with succinate dehydrogenase, displaying binding affinity comparable to the commercial fungicide fluopyram.

Cite This Study

Tong et al. (2026) studied this question.

synapsesocial.com/papers/6a817980f2fb91fc834aca18https://doi.org/10.1186/s40538-026-01042-7
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