ArticleChemistryOpen2026
Systems Pharmacology Investigation of Phytochemicals From Scilla peruviana L.: Integrated Gas Chromatography-Mass Spectrometry Profiling, Network Pharmacology, and Molecular Docking Reveal Potential Anti-Inflammatory Mechanisms.
Article in ChemistryOpen, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
This study aimed to characterize the volatile and fatty acid constituents of S. peruviana and investigate their potential anti-inflammatory mechanisms. Volatile compounds were identified by headspace solid-phase microextraction coupled with gas chromatography-mass spectrometry (HS-SPME-GC-MS), whereas fatty acids were analyzed by GC-MS following derivatization. The identified phytochemicals were subjected to target prediction, followed by protein-protein interaction (PPI), Gene Ontology (GO), Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses, and molecular docking. HS-SPME-GC-MS analysis identified 11 volatile compounds, predominantly hexahydrofarnesyl acetone (48.4%) and dihydroactinidiolide (23.5%), followed by dehydro-β-ionone (5.6%), 2-methylbutanal (5.5%), and 3-methylbutanal (5.1%). Fatty acid profiling revealed palmitic acid as the predominant fatty acid (47.7%), followed by α-linolenic acid (29.9%), linoleic acid (11.6%), and stearic acid (10.8%). Network pharmacology identified 253 overlapping targets between phytochemical-associated proteins and inflammation-related genes, with TNF, IL1B, PTGS2, EGFR, STAT3, and PPARG emerging as the principal hub proteins. KEGG enrichment analysis revealed significant enrichment in inflammation-associated pathways, including NF-κB, IL-17, NOD-like receptor, and advanced glycation end-products (AGE)-receptor for advanced glycation end-products (RAGE) signaling pathways. Molecular docking predicted interactions between the major phytochemicals and the selected targets, with palmitic acid showing the lowest predicted binding energy for COX-2 (-7.0 kcal/mol), while hexahydrofarnesyl acetone and stearic acid showed the lowest predicted binding energies for PPARγ (-8.3 kcal/mol).
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