Phytochemical Profiling and Insilco Analysis of Isopropyl Myristate, Oleic Acid, Squalene, and N-Hexadecanoic Acid Identified from Different Parts of Lantana camara plant

الملخص

Background: Lantana camara is a medicinal plant known for its anti-inflammatory, antioxidant, and metabolic regulating activities. The phytochemical composition and bioactivity regarding peroxisome proliferator-activated receptors (PPARs) are still inadequately investigated. The objective of this work was to examine the elemental composition, phytochemical profile, and molecular interaction potential of bioactive compounds derived from various sections of L. camara (leaves, flowers, seeds) in relation to (PPARγ) and (PPARα) receptors.
Methods: The elemental composition was assessed using Energy Dispersive X-ray (EDX) analysis, whereas phytochemical ingredients were evaluated by Gas Chromatography–Mass Spectrometry (GC-MS). Molecular docking and MM/GBSA computations assessed the binding affinity of the discovered drugs for PPARγ (PDB ID: 1I7I) and PPARα (PDB ID: 6LXA).

Results: EDX analysis identified critical elements, such as K, Si, Cu, Cl, and S, differing between plant parts. GC-MS identified isopropyl myristate, oleic acid, octadecatrienoic acid, and squalene as the principal chemicals, exhibiting organ-specific distribution. Molecular docking revealed that squalene and oleic acid exhibited the highest binding affinity and thermodynamic stability for both PPARγ and PPARα, as indicated by docking scores and MM/GBSA ΔG_bind values.
Conclusion: Lantana camara possesses bioactive chemicals that can modulate PPAR receptors, underscoring its potential for applications in anti-inflammatory and metabolic regulation. These findings establish a basis for additional experimental validation and pharmacological advancement of L. camara ingredients.