Affiliation:
1. Molecular Chemistry and Natural Substances Laboratory department of chemistry Faculty of Science My Ismail University Meknes B.P. 11201 Morocco
2. Chemistry-Biology Applied to the Environment URL CNRT 13 department of chemistry Faculty of Science My Ismail University Meknes B.P. 11201 Morocco
3. National Agricultural Research Center Water and Soil research Directorate 19381 Al-Balqa Jordan
4. Higher School of Technology-Khenifra (EST-Khenifra) University of Sultan My Slimane PB 170 54000 Khenifra Morocco
Abstract
AbstractCitrus essential oils (EOs) contain a variety of secondary metabolites, including coumarins (Cs), furocoumarins (FCs) and polymethoxyflavones (PMFs), all with different biological activities. While Regulation (EC) No 1334/2008 strictly regulates the use of coumarins, undesirable side effects of consuming furocoumarins remain without established maximum toxicity limits for human dietary intake. This study is based on an in‐silico approach aimed at determining these toxicity limits for the oxygenated heterocyclic compounds of citrus EOs approved for use in food. In addition, an innovative quantitative structure‐property relationship (QSPR) using the linear retention index system was explored to characterize the oxygenated heterocyclic compounds (COHs) present in these essential oils. Molecular docking of the studied compounds provided crucial insights into the structure‐odor relationships, offering insights into their mechanisms of action. In addition, an analysis of the pharmacokinetic and pharmacodynamic properties through ADME‐Tox deconstruction provides insight into the potential side effects of their consumption. The results are consolidated by dynamic simulations, providing crucial data for the development of regulations on the maximum toxicity limits of citrus EOs, given the health implications of the various compounds such as coumarins, furocoumarins and polymethoxyflavones present in these essential oils.