Molecular docking is a simulation method based on bioinformatics, that evaluates the interaction between molecules (such as essential oil and target proteins), and predicts their binding modes and affinity via a compu...Molecular docking is a simulation method based on bioinformatics, that evaluates the interaction between molecules (such as essential oil and target proteins), and predicts their binding modes and affinity via a computer platform. In this study, the chemical composition and antibacterial activity of Citrus bergamia essential oil (BEO) were investigated, and molecular docking was used to examine the mechanism of interaction between the main constituents of BEO and target proteins correlated with antibacterial activity and intracellular antioxidant mechanisms. Results showed the major ingredient of BEO was linalool, which accounted for 31.58% of the total components, followed by limonene (21.47%), octadecadienoic acid (12%), octadecenal (11%), ocimene (6.72%), pinene (2.73%), and hexadecanoic acid (1.71%). The antioxidant activity of BEO was 212 ± 2.65 μg/mL using the DPPH test, and 176.43 ± 1.59 μg/mL and 89.13 ± 1.37 μg/mL using the ABTS and β-carotene discoloration methods, respectively. BEO had a stronger antibacterial impact on Gram-positive bacteria (Staphylococcus aureus ATCC 6538) than on Gram-negative bacteria (Enterobacter aerogenes ATCC 13048). Finally, after analyzing the results related to the docking the three compounds, Octadecadienoic acid, Hexadecanoic acid, and 13-Octadecenal, have been reported to be effective compounds with high potency against a large number of selected receptors. Based on the results, BEO can be used as a new antibacterial agent in the pharmaceutical and food industries.展开更多
基金The authors wish to express their profound gratitude sincerely to the Research Deputy of Agricultural Sciences and Natural Resources University of Khuzestan for Financially supported this project.
文摘Molecular docking is a simulation method based on bioinformatics, that evaluates the interaction between molecules (such as essential oil and target proteins), and predicts their binding modes and affinity via a computer platform. In this study, the chemical composition and antibacterial activity of Citrus bergamia essential oil (BEO) were investigated, and molecular docking was used to examine the mechanism of interaction between the main constituents of BEO and target proteins correlated with antibacterial activity and intracellular antioxidant mechanisms. Results showed the major ingredient of BEO was linalool, which accounted for 31.58% of the total components, followed by limonene (21.47%), octadecadienoic acid (12%), octadecenal (11%), ocimene (6.72%), pinene (2.73%), and hexadecanoic acid (1.71%). The antioxidant activity of BEO was 212 ± 2.65 μg/mL using the DPPH test, and 176.43 ± 1.59 μg/mL and 89.13 ± 1.37 μg/mL using the ABTS and β-carotene discoloration methods, respectively. BEO had a stronger antibacterial impact on Gram-positive bacteria (Staphylococcus aureus ATCC 6538) than on Gram-negative bacteria (Enterobacter aerogenes ATCC 13048). Finally, after analyzing the results related to the docking the three compounds, Octadecadienoic acid, Hexadecanoic acid, and 13-Octadecenal, have been reported to be effective compounds with high potency against a large number of selected receptors. Based on the results, BEO can be used as a new antibacterial agent in the pharmaceutical and food industries.
