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Two compounds that share the benzylsulfamide scaffold were proposed as carbonic anhydrase (CA) inhibitors by docking simulations. This computational approach was used to better understand the binding interactions between these structures and the hCAVII isoform, a non-conventional target for antiseizure medications. Our results revealed a common binding mode between the sulfamide function and the active site, but two different orientations for the aryl group, depending on the compound analyzed. The two compounds designed using structure-based approximations were synthesized for further biological evaluation.

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Computational and Experimental Approaches for the Discovery of New Anticonvulsant Drugs

  • 会议论文

  • 发表日期：

    2026年

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  • Santiago Matias Ruatta,
  • Mateo Girardi,
  • Alan Talevi,
  • Luciana Gavernet,
  • Melisa Edith Gantner

摘要

Two compounds that share the benzylsulfamide scaffold were proposed as carbonic anhydrase (CA) inhibitors by docking simulations. This computational approach was used to better understand the binding interactions between these structures and the hCAVII isoform, a non-conventional target for antiseizure medications. Our results revealed a common binding mode between the sulfamide function and the active site, but two different orientations for the aryl group, depending on the compound analyzed. The two compounds designed using structure-based approximations were synthesized for further biological evaluation.