## 3 Results and Discussion
### In Silico Prediction of the Mechanism by Molecular Docking Analysis  
In recent years, computer simulation methods such as molecular docking and molecular dynamics simulation have been widely used to study structure-function relationships and interaction mechanisms [53; 54]. The OEO's potential protein-targeted antioxidant effect was evaluated using molecular docking. The obtained docking scores for the 38 OEO components are depicted in Table 4.  
Background color explicitly presents the results obtained. \begin{table}
\begin{tabular}{c c c c c c} \hline \hline
**Target PDB ID** & **1N8Q** & **1 OG5** & **2 CDU** & **3 NRZ** & **5 QJ2** \\ \hline
**Docked OEO** & \multicolumn{5}{c}{**Binding Free Energy AG (kcal/mol)**} \\
**Component ID** & \multicolumn{5}{c}{**Binding Free Energy AG (kcal/mol)**} \\ \hline
**Native ligand** & \(-5.7\) & \(-9.8\) & \(-9.3\) & \(-6.7\) & \(-8.5\) \\ \hline
**1** & \(-6.4\) & \(-5.7  
Our in silico-based method aimed to identify protein targets that can be inhibited by multiple components of our OEO or, at the very least, by the EO's major constituents. In order to achieve this goal, all 38 OEO components were investigated in silico for their inhibitory potential against proteins involved in producing reactive oxygen species (ROS) [55]. The proteins selected for the docking-based virtual screening of the OEO components were Lipoxygenase, CYP2C9, NADPH-oxidase, Xanthine oxidase, and Myeloperoxidase. Docking scores show that of the five investigated proteins, two cases stand out (lipoxygenase--1N8Q and xanthine oxidase--3 NRZ), where several components recorded the same or better docking scores than the respective protein's NL score. However, in potentially assessing a biological effect of a multicomponent mixture such as the present OEO, one must consider the quantity of each molecule in that mixture. Figuring out correlations between docking scores is challenging since every protein has distinct binding site features, and native ligands yield different docking scores, resulting in varying control values for each score set. To compensate for these drawbacks, we determined each docking score as a percentage of its corresponding native ligand's score (considered 100%). These percentages were illustrated as a radar chart, with the scores for every compound being indicated by plot lines while the protein targets formed the chart's corners. Compounds with a calculated percentage of 10% or below were all assigned a 10% value because positive \(\Delta\)G values would give negative percentages, and the centre of the chart would become crowded and unintelligible. When a chart plot line stretches toward a specific protein target corner, this would indicate that the oil components scored close to or higher than that protein's NL. The final result should reveal the most likely targeted protein by the EO's constituents. Given that a particular compound may have excellent docking scores, but only a small quantity of that molecule is contained in the volatile oil, we first plotted the components that exceed 1% of the oil content (Figure 2A). Aside from a few compounds, the same trend can be seen in this figure, where most constituents show higher affinity towards the same two proteins (lipoxygenase--1N8Q and xanthine oxidase--3 NRZ) where compounds registered higher docking scores than the native ligands used as positive controls in this setting. If further compounds are removed from the same chart so that only major components that exceed a 5% weight content of the OEO remain, the trend, as mentioned earlier, becomes more visible. Aside from compound 27 (Germacrene D), which performed poorly against all five proteins, compounds 10 (para-cymene) and 14 (gamma-terpinene) stand out as the most abundant OEO components that also performed better than the native ligands when docked in both lipoxygenase (1N8Q) and xanthine oxidase (3 NRZ). It was previously demonstrated that para-cymene has antinociceptive and anti-inflammatory activity associated with lipoxygenase inhibition [56].