GC-MS Characterization of Melia azedarach Extracts and In Silico Prediction of Insecticidal Protein Targets

Abstract

Melia azedarach, commonly referred to as the Chinaberry tree and locally known in Algeria as Zanzalakht, is recognized for its rich composition of bioactive compounds. Although this plant has attracted considerable attention for its pesticidal and therapeutic properties, the molecular mechanisms underlying its effects remain insufficiently understood. This study aims to address that knowledge gap by employing a structure-based in silico approach. The primary goals of this research are twofold: first, to chemically profile the methanolic fruit extract of Melia azedarach through gas chromatography–mass spectrometry (GC-MS); and second, to investigate the interaction potential of its identified constituents with key insect molecular targets—namely Odorant Binding Proteins (OBPs) and Juvenile Hormone Esterase (JHE). These proteins play essential roles in insect sensory processing and endocrine regulation, making them strategic targets for novel bioinsecticide development. To achieve this, fruits of M. azedarach were extracted with methanol, fractionated, and analyzed using GC-MS to determine their phytochemical composition. The resulting compounds were subsequently subjected to molecular docking studies to evaluate their binding affinity with OBP and JHE proteins. Among the detected constituents, compounds such as palmitic acid, phytol, β-sitosterol, and linoleic acid demonstrated significant binding interactions, suggesting their capacity to interfere with physiological pathways crucial to insect survival and development. This integrative study highlights the potential of Melia azedarach as a source of eco-friendly insecticidal agents. By combining chemical analysis with computational modeling, it lays the groundwork for the rational design of plant-derived pesticides that are both effective and environmentally sustainable