Molecular Characterization, Identification of the Volatile Organic Compounds by GC–MS, and Assessment of the Cytotoxic Activity of Leaves of Pimenta dioica L. Merrill Trees from Mexico

<b>Background</b>: <i>Pimenta dioica</i> is a medicinal plant rich in various natural compounds, giving it significant potential for applications in the pharmaceutical, cosmetic, food, and agricultural industries. However, little is known about the metabolites present in the leaves of female and male trees, as well as their toxicity and genetic variability. Therefore, in this study, molecular characterization was conducted, the volatile compounds in the leaves of female and male trees were identified, and their cytotoxicity was assessed. <b>Methods</b>: For molecular characterization, a clustering analysis was performed using Ward's minimum variance method; genetic distances were determined using Jaccard's coefficient (similarity) and an analysis of molecular variance. Hexane extracts were obtained using the Soxhlet method and analyzed by gas chromatography coupled to mass spectrometry (GC-MS). The cytotoxicity of the extracts was evaluated by a bioassay with <i>Artemia salina</i>. <b>Results</b>: Forty-two metabolites were identified in leaf extracts from female and male trees, of which 17 are reported for the first time in this tissue. The female tree exhibited a distinct metabolite profile compared to the male tree and was slightly more toxic than the male tree. However, both were considered to be moderately toxic (282.00 and 222.87 μg/mL, respectively). <b>Conclusions</b>: <i>Pimenta dioica</i> has a high potential for various uses, primarily for anthropocentric purposes due to its composition of specific metabolites and moderate toxicity. The sampled trees showed a high molecular genetic variability among individuals.