In Vitro and Molecular Docking Evaluation of Larvicidal Effects of Essential Oils of Five Aromatic Plants on the Fall Armyworm Spodoptera frugiperda JE. Smith (Lepidoptera: Noctuidae) from Ivory Coast

Abstract Faced with the serious consequences resulting from the abusive and repeated use of synthetic chemicals, today rethinking crop protection is more than necessary. It is in this context that the essential oils of the Lamiaceae Ocimum gratissimum and Ocimum canum , the Poaceae Cymbopogon citratus and nardus and a Rutaceae Citrus sp . of known chemical compositions were experimented. The evaluation of the larvicidal potential of the essential oils was done by the method of topical application of the test solutions, on the L1−L2 stage larvae from the first generation of S. frugiperda obtained after rearing in an air‐conditioned room. Lethal concentrations (LC 10 , LC 50 and LC 90 ) were determined after 48 h. After assessing the larvicidal potential of essential oils, molecular docking was carried out to study protein‐ligand interactions and their propensity to bind to insect enzyme sites (AChE). The essential oil of O. gratissimum was the most effective with the lowest lethal concentrations (LC 10 =0.91 %, LC 50 =1.91 % and LC 90 =3.92 %). The least toxic oil to larvae was Citrus sp . (LC 10 =5.44 %, LC 50 =20.50 % and LC 90 =77.41 %). Molecular docking revealed that p‐ cymene and thymol from O. gratissimum essential oil are structurally similar and bind to the AChE active site via predominantly hydrophobic interactions and a H‐bond with Tyr374 in the case of thymol. The essential oil of O. gratissimum constitutes a potential candidate for the development of biological insecticides for the fight against insect pests and for the protection of the environment.