Comprehensive Chemical Profile and Anti-Infective Properties of Cymbopogon schoenanthus L.: Phytochemical Analysis, In Silico Investigations, and Evaluation of Anti-SARS-CoV-2, Antimicrobial, and Antibiofilm Activities.

Abstract

Current work investigates the phytochemical components and the antioxidant, antimicrobial, antibiofilm, and anti-SARS-CoV-2 effects of Cymbopogon schoenanthus essential oil using both in vitro and in silico methods. Gas chromatography-mass spectrometry analysis identified 23 volatile constituents, with piperitone (32.62%), elemol (25.27%), and β-eudesmol (15.22%) as the predominant ones. The oil exhibited significant antioxidant activity using DPPH and ABTS assays, with IC50 values of 99.20 and 89.01 µg/mL, respectively. Antimicrobial evaluations against MRSA, Shigella sonnei, Cryptococcus neoformans, and Aspergillus fumigatus revealed marked effects, with minimum inhibitory concentrations (MICs) ranging from 0.3 to 2.5 µg/mL and inhibition zone diameters (IZDs) ranging from 30±0.6 to 10±0.6 mm. The oil demonstrated a strong, dose-dependent antibiofilm effect against methicillin-resistant Staphylococcus aureus (MRSA), achieving 78% inhibition at 10 µg/mL. The essential oil demonstrated a marked antiviral effect against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), with a selectivity index (18.6) superior to that of remdesivir (15.11). Molecular docking revealed strong binding affinities of major constituents to key enzymatic targets, including SARS-CoV-2's receptor-binding domain, and bacterial PBP2a and Gyrase B, with sesquiterpenes showing higher binding energies than monoterpenes. These results scientifically validated the traditional uses of C. schoenanthus and highlighted its potential as a source of natural anti-infective agent.