Isolation of isosecotanapartholide from Artemisia vulgaris L. as potential insecticide against stored grain insect pests and it's in silico studies

There is a constant search for safer, eco-friendly and effective insect control agent alternatives of natural origin due to concerns in human health, ecology and development of insect resistance to conventional chemical insecticides. Accordingly, a fumigant molecule, isosecotanapartholide (ISTP) from Artemisia vulgaris L., has been isolated and characterized following laboratory bioassays against stored grain insect pests. Physicochemical and spectroscopic analyses correlated with literature data to yield the structure of ISTP, a volatile organic compound. The isolated organic compound is highly toxic to adults of Sitophilus oryzae (L.), Tribolium castaneum (Herbst.) and Corcyra cephalonica (Stainton) with LC₅₀ values of 1.82, 2.19 and 1.83 μg/L respectively. ISTP also exhibits potent acetylcholinesterase (AChE) inhibitor activity in vivo and in vitro analysis. Additionally, molecular docking and molecular dynamics simulation analysis provide insight into the possible interaction between ISTP and AChE of S. oryzae, without any adverse effect on seed germination. In summary, ISTP from A. vulgaris source is a potential insecticide against stored grain insect pests and alternative to synthetic pesticides.