Phytochemical profiling and network pharmacology-based prediction of Pelargonium graveolens essential oil in the context of Guillain-Barré syndrome

Abstract

Abstract Guillain-Barré syndrome (GBS) is a rare autoimmune disorder with limited treatment options. This study investigates the chemical composition of Pelargonium graveolens essential oil and explores its potential interaction with GBS-related molecular targets using in-silico tools. Essential oil was analyzed using GC–MS. Identified components were subjected to network pharmacology analysis and molecular docking to assess binding affinities with GBS-relevant proteins, particularly TNF-α. Thirty compounds were identified, with citronellol (26.74%) and geraniol (20.28%) as major components. Comparative phytochemical analysis showed consistency with global P. graveolens chemotypes. Docking results suggest high binding affinity of citronellyl and geranyl derivatives toward TNF-α. These findings support further investigation of P. graveolens oil as a potential modulator of inflammatory pathways in GBS.