Work

New Terpenoids from Viguiera dentata : In Silico Pesticide‐Likeness Properties, Acetylcholinesterase Inhibition, Molecular Docking, and Evaluation against Spodoptera frugiperda

Year: 2025

Type: article

Abstract: ABSTRACT The chemical analysis of the melliferous plant Viguiera dentata (Asteraceae) yielded cycloartanes 1–9 (including the new compounds 7–9 ), ent ‐kaurenes ( 10–15 ), diversifolin ( 16) and other constituents. The structure of 9 was confirmed by X‐ray analysis. To evaluate the insecticidal potential of its constituents, in silico pesticide‐likeness calculations for structures 1–16 were performed indicating no violations of the Tice rules. Tests for activity against acetylcholinesterase revealed that only cycloartanes 1 (78.85 µM) and 6 (53.54 µM) inhibited the enzyme. Molecular docking analysis showed interactions between compounds 1 , 10 , and 13 , with Y337, a key amino acid in the catalytic site. A bioassay against Spodoptera frugiperda revealed that compounds 1 , 2 , 9 , 10 , and 13 displayed activity (50% lethal concentration for larval mortality [LC 50 ] 51.61, 84.56, 99.66, 24.69, and 62.40 ppm, respectively; reference: betulinic acid LC 50 94.25 ppm). Thus, specific cycloartanes and ent ‐kaurenes were identified as insecticidal compounds of V. dentata against S. frugiperda .

Source: Chemistry & Biodiversity

DOI: 10.1002/cbdv.202500917