The Influence of Weather Conditions on the Immortelle Volatile Constituents from Essential oil and Hydrosol with a Focus on Italidiones and Its Molecular Docking Anti-Inflammatory Potential

Objectives Immortelle has garnered global attention for its cosmetic, medicinal, and culinary applications worldwide. Apart from neryl acetate, α-pinene and γ-curcumene as the most important components for the estimation of the essential oil quality, in recent years a group of β-diketones, known as italidiones, appear as significant quality parameters. However, it is unknown how weather conditions (temperature and precipitation) influence their accumulation in essential oil and hydrosol, nor their anti-inflammatory potential. Methods This study investigates the chemical composition of immortelle essential oil and hydrosol over three successive years (2019/20, 2020/21, and 2021/22), by GC-FID and GC-MS analysis. In silico molecular docking model with Vascular Adhesion Protein-1 (VAP-1) was used for the simulation of the anti-inflammatory potential of italidiones, as well as other β-diketones present in immortelle essential oil and hydrosol. Results During the three-year trial, it was established that essential oil compounds such as α-pinene, neryl acetate, and italicene were positively correlated with temperature and negatively correlated with precipitation, as well as β-diketones and total italidiones. Moreover, trans-caryophyllene, γ-curcumene, and ar-curcumene were in negative correlation with temperature, and a slight positive correlation with precipitation. On the other side, in the hydrosol the content of both total β-diketones and total italidiones was strongly negatively correlated with temperatures, and positively correlated with precipitation, which was the opposite of essential oil. Additionally, findings indicated that italidiones could bind the human VAP-1 protein in the vicinity of the topiquinone and block its function. Conclusion Weather conditions affect variations in the accumulation of volatile compounds in essential oil and hydrosol, which in some cases can affect changes in olfactory characteristics, as well as criteria prescribed by standards, and even changes in biological activities. These results indicate that italidiones, as well as other β-diketones present in immortelle, may be responsible for its anti-inflammatory activity.