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<p>The widespread use of endosulfan, a persistent organochlorine pesticide, has raised significant environmental and health concerns due to its toxicity and potential for bioaccumulation. This study investigated the degradation pathway of endosulfan by <i>Bacillus subtilis</i> sp. strain UAMC, combining in vitro and in silico approaches. These degradation assays revealed preferential degradation of α-endosulfan (97.6%) over β-endosulfan (69.45%), and identified key metabolites. The toxic endosulfan sulfate metabolite was not detected, suggesting a hydrolytic degradation mechanism. Molecular docking simulations highlighted interactions between endosulfan metabolites and enzymes such as laccase (3ZDW), which possess the necessary structural plasticity to recognize and transform endosulfan, even though they were not evolved for that specific purpose. These findings provided a mechanistic understanding of endosulfan biodegradation and underscore the potential of <i>Bacillus subtilis</i> sp. strain UAMC for pesticide bioremediation applications.</p>

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In vitro and in silico study of the endosulfan degradation by Bacillus subtilis sp. strain UAMC

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年5月19日

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  • Adriana Casanova,
  • Sergio Hernández,
  • Diego A. Esquivel-Hernández,
  • Sergio Revah,
  • Irmene Ortíz

摘要

The widespread use of endosulfan, a persistent organochlorine pesticide, has raised significant environmental and health concerns due to its toxicity and potential for bioaccumulation. This study investigated the degradation pathway of endosulfan by Bacillus subtilis sp. strain UAMC, combining in vitro and in silico approaches. These degradation assays revealed preferential degradation of α-endosulfan (97.6%) over β-endosulfan (69.45%), and identified key metabolites. The toxic endosulfan sulfate metabolite was not detected, suggesting a hydrolytic degradation mechanism. Molecular docking simulations highlighted interactions between endosulfan metabolites and enzymes such as laccase (3ZDW), which possess the necessary structural plasticity to recognize and transform endosulfan, even though they were not evolved for that specific purpose. These findings provided a mechanistic understanding of endosulfan biodegradation and underscore the potential of Bacillus subtilis sp. strain UAMC for pesticide bioremediation applications.