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Background <p><i>Cymbopogon citratus</i> is an industrially important plant widely used in food, agriculture, medicine, and fragrance industries.</p> Objective <p>This study compares the yield, volatile composition, and bioactivities of Cymbopogon citratus leaves essential oils (EOs) extracted through hydro-distillation (HD), steam-distillation (SD), and the emerging superheated steam extraction (SHSE) technique. Molecular docking and density functional theory (DFT) were also conducted to evaluate the biological efficacy of major bioactive compounds.</p> Methods <p>Essential oils were extracted by HD, SD, and emerging SHSE techniques and analyzed by GC–MS for volatile composition. Antioxidant activities (AOAs) were assessed by DPPH·, H₂O₂ scavenging, linoleic acid, and FRAP assays. Antimicrobial activity was determined using resazurin microtiter plate, agar well diffusion, and micro-dilution broth assays. In-silico studies including molecular docking and DFT were performed to examine the reactivity and inhibitory potential of major constituents.</p> Results <p>SHSE extracted the highest EO yield (1.15%), with citral and neral identified as the major compounds. The highest AOA in DPPH and H₂O₂ scavenging assays was observed in steam-distilled EO, while SHSE at 125 °C showed the AOA in the linoleic acid assay. SHSE at 175 °C resulted in the highest total antioxidant content and exhibited the strongest antibacterial and antifungal activities. Molecular docking identified γ-gurjunene, sesquirosefuran, t-geranylgeraniol, and citral as the most effective inhibitors against selected target proteins, while DFT analysis confirmed citral as a highly reactive molecule with significant antioxidant potential based on energy gap and global reactivity parameters.</p> Conclusion <p>SHSE demonstrated superior efficiency in producing EO with enhanced bioactivities, and in-silico analyses further supported the biological significance of citral, indicating its potential for pharmaceutical and industrial applications.</p>

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Chemical Profile, Biological Activities, Molecular Docking, and Density Functional Theory (DFT) of Cymbopogon citratus Essential Oil Extracted By Conventional and Superheated Steam Extraction Techniques

  • 期刊论文

  • 发表日期：

    2026年3月16日

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  • Muhammad Adnan Ayub,
  • Fiza Bashir,
  • Khayala Mammadova,
  • Muhammad Talha Anjam,
  • Muhammad Ijaz,
  • Amjad Hussain,
  • Mohamed Fawzy Ramadan,
  • Fahim Arshad,
  • Muhammad Zubair

摘要

Background

Cymbopogon citratus is an industrially important plant widely used in food, agriculture, medicine, and fragrance industries.

Objective

This study compares the yield, volatile composition, and bioactivities of Cymbopogon citratus leaves essential oils (EOs) extracted through hydro-distillation (HD), steam-distillation (SD), and the emerging superheated steam extraction (SHSE) technique. Molecular docking and density functional theory (DFT) were also conducted to evaluate the biological efficacy of major bioactive compounds.

Methods

Essential oils were extracted by HD, SD, and emerging SHSE techniques and analyzed by GC–MS for volatile composition. Antioxidant activities (AOAs) were assessed by DPPH·, H₂O₂ scavenging, linoleic acid, and FRAP assays. Antimicrobial activity was determined using resazurin microtiter plate, agar well diffusion, and micro-dilution broth assays. In-silico studies including molecular docking and DFT were performed to examine the reactivity and inhibitory potential of major constituents.

Results

SHSE extracted the highest EO yield (1.15%), with citral and neral identified as the major compounds. The highest AOA in DPPH and H₂O₂ scavenging assays was observed in steam-distilled EO, while SHSE at 125 °C showed the AOA in the linoleic acid assay. SHSE at 175 °C resulted in the highest total antioxidant content and exhibited the strongest antibacterial and antifungal activities. Molecular docking identified γ-gurjunene, sesquirosefuran, t-geranylgeraniol, and citral as the most effective inhibitors against selected target proteins, while DFT analysis confirmed citral as a highly reactive molecule with significant antioxidant potential based on energy gap and global reactivity parameters.

Conclusion

SHSE demonstrated superior efficiency in producing EO with enhanced bioactivities, and in-silico analyses further supported the biological significance of citral, indicating its potential for pharmaceutical and industrial applications.