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January 2, 2026Journal of Agricultural and Food Chemistry

Virtual Screening-Based Synthesis of 1,3,4-Thiadiazole Derivatives and Their Evaluation for Fungicidal Activity, Ergosterol Inhibition, and Aquatic Toxicity

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Authors

ASAshutosh Kumar SinghJKJoydeep KaranAKAditi Kundu

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Overview

In vitro and in silico evaluation reveals potent antifungal efficacy of 1,3,4-thiadiazoles against Rhizoctonia solani, highlighting their potential as eco-friendly fungicides.

Key Points

  • Design, synthesize, and evaluate novel 5-substituted-1,3,4-thiadiazole-2-thiol derivatives to discover potent and environmentally safe fungicides targeting Rhizoctonia solani.
  • Guided the design and chemical synthesis of 5-substituted-1,3,4-thiadiazole-2-thiol derivatives using comparative molecular docking.
  • Evaluated in vitro antifungal efficacy against R. solani, measured ergosterol inhibition, and analyzed structure–activity relationships.
  • Predicted aquatic toxicity profiles of the synthesized derivatives using the ECOSAR computational model.
  • Synthesized derivatives demonstrated antifungal activity with half-maximal effective concentrations (EC50) ranging from 3.6 to 196.56 μg/mL, with halogen-substituted phenyl rings conferring superior potency.
  • Derivative A-3 (5-((2,4-dichlorophenoxy)methyl)-1,3,4-thiadiazole-2-thiol) exhibited the strongest fungicidal activity with an EC50 of 3.6 μg/mL, rivaling the commercial fungicide hexaconazole (EC50 = 2.33 μg/mL).
  • Ergosterol inhibition confirmed the targeted antifungal mechanism, while ECOSAR modeling indicated low predicted aquatic toxicity.

Cite This Study

Singh et al. (2026) studied this question.

synapsesocial.com/papers/6a9b2fb8a944089917d3a3f2https://doi.org/10.1021/acs.jafc.5c13886
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