From Gas Chromatography–Mass Spectrometry (GC–MS) to Network Pharmacology: System-Level Insights into the Multi-Target Biological Potential of Flaveria trinervia (Spreng.) C. Mohr

TL;DR

This study explores the chemical compounds in Flaveria trinervia and their potential effects on inflammation and cancer through a combination of chemical analysis and network modeling.

Contribution

The study introduces a novel integration of GC–MS and network pharmacology to uncover the multi-target biological potential of Flaveria trinervia compounds.

Findings

Eleven bioactive compounds were identified, including phytol and germacrene D, with potential anti-inflammatory and anti-cancer properties.

Network analysis revealed key molecular targets like ESR1 and RXRA/B/G linked to apoptosis and immune modulation pathways.

Functional enrichment analysis showed significant associations with cancer-related and neuroendocrine pathways.

Abstract

Flaveria trinervia (Spreng) C. Mohr is a plant traditionally used in Mexican medicine. In this study, gas chromatography–mass spectrometry (GC–MS) combined with network pharmacology was employed to characterize volatile and semi-volatile metabolites from F. trinervia leaves and to explore their potential system-level mechanisms of action in inflammatory and tumor-related disorders. A dual extraction strategy (hexane/dichloromethane and acetone/chloroform) was applied, followed by GC–MS-based compound identification. Putative molecular targets were predicted using established pharmacological databases, and protein–protein interaction networks were constructed to identify topological features and enriched biological pathways. A total of 11 bioactive compounds were tentatively identified with an identity level of ≥80%, with seven shared between both extracts, including phytol, germacrene D, caryophyllene oxide, pinene isomers, squalene, and 2,2′:5′,2″-terthiophene, metabolites previously reported to exhibit antioxidant, anti-inflammatory, and cytotoxic activities. Network topology analysis identified ESR1, RXRA/B/G, NCOA2, and CYP19A1 as central nodes, reflecting convergence on signaling axes involved in apoptosis, cell proliferation, immune modulation, and transcriptional regulation pathways. Functional enrichment analysis revealed significant associations with KEGG pathways related to immune modulation, neuroendocrine regulation, and cancer-associated pathways. Collectively, these findings suggest a multitarget biological and multipathway pharmacological profile for F. trinervia, consistent with previously reported biological activities. The concordance between in silico predictions and existing experimental evidence strengthens the pharmacological relevance of the identified metabolites and supports their prioritization for further experimental validation, including mechanistic and pharmacokinetic studies, in metabolic, immune, neurological, and cancer-related contexts.

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