Identification of sulfonamide compounds active on the insect nervous system: Molecular modeling, synthesis and biological evaluation - INRAE - Institut national de recherche pour l’agriculture, l’alimentation et l’environnement Access content directly
Journal Articles Bioorganic and Medicinal Chemistry Letters Year : 2023

Identification of sulfonamide compounds active on the insect nervous system: Molecular modeling, synthesis and biological evaluation

Abstract

Insect nicotinic acetylcholine receptors (nAChRs) are a recognized target for insecticide design. In this work, we have identified, from a structure-based approach using molecular modeling tools, ligands with potential selective activity for pests versus pollinators. A high-throughput virtual screening with the Openeye software was performed using a library from the ZINC database, thiacloprid being used as the target structure. The top sixteen molecules were then docked in 6 cockroach and honeybee homomeric nAChRs to check from a theoretical point of view relevant descriptors in favor of pest selectivity. Among the selected molecules, one original sulfonamide compound has afterward been synthesized, together with various analogs. Two compounds of this family have been shown to behave as activators of the cockroach cholinergic synaptic transmission.
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Dates and versions

hal-04234915 , version 1 (10-10-2023)

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Balaji Selvam, Elodie Landagaray, Alison Cartereau, Adèle Laurent, Jérôme Graton, et al.. Identification of sulfonamide compounds active on the insect nervous system: Molecular modeling, synthesis and biological evaluation. Bioorganic and Medicinal Chemistry Letters, 2023, 80, pp.129124. ⟨10.1016/j.bmcl.2023.129124⟩. ⟨hal-04234915⟩
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