Cymbopogon citratus Essential Oil: Extraction, GC–MS, Phytochemical Analysis, Antioxidant Activity, and In Silico Molecular Docking for Protein Targets Related to CNS

Abstract

This study analyzed the chemical composition of Cymbopogon citratus essential oil from Puebla, México, assessed its antioxidant activity, and evaluated in silico protein–compound interactions related to central nervous system (CNS) physiology. GC–MS analysis identified myrcene (8.76%), Z-geranial (27.58%), and E-geranial (38.62%) as the main components, with 45 other compounds present, which depends on the region and growing conditions. DPPH and Folin–Ciocalteu assays using the leaves extract show a promising antioxidant effect (EC50 = 48.5 µL EO/mL), reducing reactive oxygen species. The bioinformatic tool SwissTargetPrediction (STP) shows 10 proteins as potential targets associated with CNS physiology. Moreover, protein–protein interaction diagrams suggest that muscarinic and dopamine receptors are related to each other through a third party. Molecular docking reveals that Z-geranial has higher binding energy than M1 commercial blocker and blocks M2, but not M4 muscarinic acetylcholine receptors, whereas β-pinene and myrcene block M1, M2, and M4 receptors. These actions may positively affect cardiovascular activity, memory, Alzheimer’s disease, and schizophrenia. This study highlights the significance of understanding natural product interactions with physiological systems to uncover potential therapeutic agents and advanced knowledge on their benefits for human health.

Exploring the Clinical Applications of Lemongrass Essential Oil: A Scoping Review

“…Along with the evaluation of lemongrass’ oromucosal effectiveness, its clinical effectiveness following dermal application has also been studied. LGEO exhibits antibacterial, antioxidant, and anti-inflammatory properties, making it a promising candidate for skincare applications [ 16 , 17 , 22 , 57 ]. The main components of LGEO, i.e., trans -citral and neral ( cis -citral), have been shown to possess anti-inflammatory properties [ 58 ].…”

Recent Advances in Chemistry and Antioxidant/Anticancer Biology of Monoterpene and Meroterpenoid Natural Product

“…It has been documented that plant essential oils with high concentrations of myrcene have antioxidant potential in biological systems. Essential oils from Hedyosmum purpurascens, Pinus halepensis , Salvia officinalis, Cymbopogon citratus, Piper eriopodon , and Prangos trifida , all having high concentrations of myrcene, have demonstrated antioxidant activities [ 49 , 50 , 51 , 52 , 53 ]. Myrcene has been demonstrated to inhibit oxidative stress by down regulating pro-inflammatory cytokines and inflammatory mediators [ 54 ].…”