First GC/MS Profiling and Cytotoxic Evaluation of <i>Physalis acutifolia</i> (Solanaceae) Essential Oils: Insights From Molecular Docking and ADME Predictions

The Solanaceae family, particularly the genus Physalis, is a rich source of anticancer bioactive compounds. This study first reports the chemical composition of essential oils (EOs) obtained from fruits (FO), leaves (LO), and a leaf-fruit mixture (LFO) of Physalis acutifolia using gas chromatography-mass spectrometry. Major components include hexadecanoic acid (36.51% in LO), phytol (32.54% in LFO), and heptacosane (31.37% in FO). Cytotoxic activity was assessed against four human cancer cell lines: A375 (malignant melanoma), T98G (glioblastoma multiforme), MDA-MB-231 (breast adenocarcinoma), and HCT116 (colon carcinoma). LO exhibited potent antiproliferative effects on A375 (IC50 = 9.06 µg/mL). Molecular docking simulations suggest that hexadecanoic acid may activate peroxisome proliferator-activated receptor alpha (PPARα), while homosalate shows a high-affinity binding to platelet-derived growth factor receptor alpha (PDGFRA). Absorption, distribution, metabolism, and excretion (ADME) predictions indicate drug-like properties for ar-turmerol. These findings highlight the anticancer potential of P. acutifolia EOs as candidates for future pharmaceutical examination.