Lemon essential oil: molecular docking analysis and investigation of antibacterial and antioxidant activities

Vesna Antunović^1*,Željka Marjanović Balaban²,Aleksandra Šmitran³, Žarko Gagić¹, Nebojša Kladar⁴, Vesna Gojković Cvjetković⁵

¹University of Banja Luka, Faculty of Medicine, Department of Pharmacy, Bulevar vojvode Petra Bojovića 1A, 78000 Banja Luka, Bosnia and Herzegovina
²University of Banja Luka, Faculty of Forestry, Bulevar vojvode Petra Bojovića 1A, 78000 Banja Luka, Bosnia and Herzegovina
³University of Banja Luka, Faculty of Medicine, Department of Microbiology and Immunology, Save Mrkalja 14, 78000 Banja Luka, Bosnia and Herzegovina
⁴University of Novi Sad, Faculty of Medicine, Department of Pharmacy, Hajduk Veljkova 3, 21000 Novi Sad, Serbia
⁵University of East Sarajevo, Faculty of Technology, Department of Food Technology, Karakaj 34A, 75400 Zvornik, Bosnia and Herzegovina

ARTICLE INFO	ABSTRACT
TYPE: Original scientific paper https://doi.org/10.17508/CJFST.2025.17.2.06 PDF	Lemon essential oil is widely used in both commercial and domestic products. It consists of a mixture of volatile, liposoluble compounds responsible for its characteristic fragrance and bioactive properties, including antimicrobial, anti-inflammatory and antioxidant activities. The importance of lemon essential oil is even more significant when considering the increasing interest in natural products that promote human health. In this study, domestically grown lemons were used. The essential oil was extracted from the peel using the hydrodistillation method, an environmentally friendly process. The composition of the resulting essential oil was analysed using gas chromatography coupled with mass spectrometry (GC-MS). The analysis revealed that d-limonene, β-pinene, and γ-terpinene are the predominant components found in lemon essential oil. The antimicrobial activity of the essential oil was tested and found to be effective against Staphylococcus aureus. Molecular docking analysis revealed that all three principal compounds were able to bind to the DNA gyrase enzyme, with d-limonene exhibiting the lowest binding energy. The essential oil also exhibited significant DPPH radical scavenging activity, highlighting its antioxidant potential. The results indicate that both concentration and incubation time affect the antioxidant capacity of the essential oil.
*CORRESPONDENCE Vesna Antunović vesna.antunovic@med.unibl.org
ARTICLE HISTORY Received: June 4, 2025 Accepted: July 4, 2025
CITATION Antunović V, Marjanović Balaban Ž, Šmitran A, Gagić Ž, Kladar N, Gojković Cvjetković V. Lemon essential oil: molecular docking analysis and investigation of antibacterial and antioxidant activities. Croatian Journal of Food Science and Technology (2025) 17 (2) 1-12
COPYRIGHT: © 2025 by the author(s). This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY).
	KEYWORDS essential oil; limonene; molecular docking; S. aureus; antioxidant activities
	KEY CONTRIBUTION Providing a comprehensive analysis of the chemical composition of lemon essential oil (LEO) extracted from fruit peel. Elucidate the potential mechanisms behind its antibacterial activities. Elucidate the potential mechanisms behind its antioxidant activities. By applying molecular docking to the major constituents, the work offers insight into their interactions with relevant biological targets. Potential use of LEO in pharmaceutical or food preservation applications based on the obtained results.