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Background <p>The rise of antimicrobial resistance to synthetic antibiotics has driven research into plant-derived alternatives. <i>Cymbopogon citratus</i> (commonly known as lemongrass) and <i>Artemisia dubia</i> (commonly called Titepati) are traditionally recognized for their antibacterial properties in Nepal; however, their therapeutic potentials remain poorly understood. This study aims to provide comprehensive insights into the chemical composition and antibacterial activities of essential oils from <i>C. citratus</i> and <i>A. dubia</i> leaves, employing in vitro and in silico approaches.</p> Methods <p>Essential oils were obtained through hydro-distillation, and their phytoconstituents were identified via GC-MS analysis. The antibacterial efficacy of the oils was assessed against <i>Staphylococcus aureus</i>, <i>Klebsiella pneumoniae</i>, <i>Escherichia coli</i>, and <i>Pseudomonas aeruginosa</i>. In silico molecular docking and ADMET predictions were conducted using AutoDock Vina 1.5.6, SwissADME, pkCSM, and ProTox-3.0 software.</p> Results <p>The essential oil of <i>C. citratus</i> predominantly consisted of geranial (50.80%), neral (39.12%), and γ-terpinene (10.08%). Likewise, <i>A. dubia</i> oil was rich in camphor (22.47%), eucalyptol (19.71%), germacrene D (15.40%), and thujone (12.73%). The <i>C. citratus</i> oil demonstrated significant antibacterial activity against all tested strains, with <i>Staphylococcus aureus</i> showing the highest susceptibility (MIC: 0.156% v/v; MBC: 0.312% v/v). In contrast, <i>A. dubia</i> oil exhibited antibacterial effects only against <i>S. aureus</i>, with MIC and MBC values of 0.625% v/v and 1.25% v/v, respectively. Molecular docking analyses indicated effective binding of key oil constituents to the catalytic site of DNA gyrase, with binding energies ranging from − 4.4 to -6.9&#xa0;kcal/mol. All phytoconstituents demonstrated favorable ADMET profiles, suggesting promising pharmacokinetic properties and low toxicity risks related to hepatotoxicity and nephrotoxicity.</p> Conclusion <p>This study highlights the presence of bioactive terpenes and the significant antibacterial activity of <i>A. dubia</i> and <i>C. citratus</i> essential oils, supporting their potential as natural antibacterial agent and warranting further investigation for therapeutic applications.</p> Graphical Abstract <p></p>

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GC-MS analysis and evaluation of antibacterial activities of essential oils from Cymbopogon citratus and Artemisia dubia using in vitro and in silico approaches

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年4月4日

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  • Manisha Gurung,
  • Ram Kishor Yadav,
  • Ranjita Kumari Sah,
  • Mohammad Ujair Shekh,
  • Khem Raj Joshi,
  • Sushil Panta

摘要

Background

The rise of antimicrobial resistance to synthetic antibiotics has driven research into plant-derived alternatives. Cymbopogon citratus (commonly known as lemongrass) and Artemisia dubia (commonly called Titepati) are traditionally recognized for their antibacterial properties in Nepal; however, their therapeutic potentials remain poorly understood. This study aims to provide comprehensive insights into the chemical composition and antibacterial activities of essential oils from C. citratus and A. dubia leaves, employing in vitro and in silico approaches.

Methods

Essential oils were obtained through hydro-distillation, and their phytoconstituents were identified via GC-MS analysis. The antibacterial efficacy of the oils was assessed against Staphylococcus aureus, Klebsiella pneumoniae, Escherichia coli, and Pseudomonas aeruginosa. In silico molecular docking and ADMET predictions were conducted using AutoDock Vina 1.5.6, SwissADME, pkCSM, and ProTox-3.0 software.

Results

The essential oil of C. citratus predominantly consisted of geranial (50.80%), neral (39.12%), and γ-terpinene (10.08%). Likewise, A. dubia oil was rich in camphor (22.47%), eucalyptol (19.71%), germacrene D (15.40%), and thujone (12.73%). The C. citratus oil demonstrated significant antibacterial activity against all tested strains, with Staphylococcus aureus showing the highest susceptibility (MIC: 0.156% v/v; MBC: 0.312% v/v). In contrast, A. dubia oil exhibited antibacterial effects only against S. aureus, with MIC and MBC values of 0.625% v/v and 1.25% v/v, respectively. Molecular docking analyses indicated effective binding of key oil constituents to the catalytic site of DNA gyrase, with binding energies ranging from − 4.4 to -6.9 kcal/mol. All phytoconstituents demonstrated favorable ADMET profiles, suggesting promising pharmacokinetic properties and low toxicity risks related to hepatotoxicity and nephrotoxicity.

Conclusion

This study highlights the presence of bioactive terpenes and the significant antibacterial activity of A. dubia and C. citratus essential oils, supporting their potential as natural antibacterial agent and warranting further investigation for therapeutic applications.

Graphical Abstract