ArticleMolecular informatics2026
Structural and Biological Evidence for Acetylcholinesterase-Targeted Insecticidal Activity in Musca domestica: A 4.5 Å Distance Correlation From Novel Benzenesulfonamide Derivatives.
Article in Molecular informatics, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
House fly (Musca domestica) control faces mounting resistance to conventional insecticides, driving interest in novel chemistries targeting acetylcholinesterase (AChE). We examined eight benzenesulfonamide derivatives originally developed as carbonic anhydrase inhibitors to explore their potential as AChE-targeting insecticides and to identify structural determinants of biological activity. Using a high-quality homology model of M. domestica AChE, we performed blind docking, refined docking to the peripheral anionic site, 100 ns molecular dynamics simulations, and molecular mechanics-poisson-boltzmann surface area (MM-PBSA) binding energy calculations. All eight compounds showed favorable binding energies (-8.5 to -10.2 kcal/mol) and stable trajectories, yet bioassays revealed a stark divide: five compounds (16b, 16c, 16d, 19b, and 19f) produced no mortality at 5% concentration, while 14g and 17c achieved complete adult kill at 5% with LC
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