Phytochemical Profiling and In-Silico Investigations of Cyperus Rotundus Essential Oil for Targeting Fungal Pathogens

Abstract

Background: Essential oil (EOs) obtained from the rhizomes of Cyperus rotundus is composed of numerous volatile phytochemicals belonging mainly to monoterpene and sesquiterpene groups and responsible for various pharmacological activities.

Aim: The primary objective of our work was the insilico evaluation of the antifungal effectiveness of an essential oil of Cyperus rotundus against the strains of fungus "Candida albicans" and "Trichophyton rubrum."

Material and Methods: Hydrodistillation performed for essential oil extraction, and the combined GCMS and GLC evaluation verified that the primary composition was cyperene. FTIR confirm the presence of active components by functional group detection. To validate the in vitro test, an in computational investigation using docking molecules and MM-GBSA was also carried out.

Results: According to molecular findings, an essential oil component does, in fact, act as a strong inhibitor of pathogenic strains.  Rotundene had the greatest docking grade between the components (−4.262 kcal/mol), followed by copaene and longiverbenone, suggesting moderate binding affinity toward the target protein in Trochophytum rubrum. In case of Candida albicans, rotundene demonstrated a more favourable docking score (−7.276 kcal/mol) than fluconazole (−6.204 kcal/mol), indicating a stronger predicted binding affinity at the active site.

Conclusion: Study confirm that essential oil of Cyperus rotundus can be effective against pathogenic fungus in in-vivo studies.