Abstract
Chrysanthemum morifolium Ramat. Is a medicinal and aromatic plant containing diverse volatile and phenolic compounds with stated biological activities. This study aimed to characterize the vital oil of C. Morifolium cultivated in Babylon, Iraq, and to analyze the molecular docking conduct of selected components towards two selected inflammation-related targets. The dried whole-plant was collected at the beginning of flowering, subjected to hydrodistillation using a conventional Clevenger apparatus for approximately 9 h. The recovered oil is dried over anhydrous sodium sulfate, filtered, refrigerated, and analyzed via GC-MS the usage of an Agilent 7820A gas chromatograph coupled to an Agilent 5977E mass spectrometer. Constituents had been tentatively assigned by means of NIST11 library matching. Eugenyl acetate and eugenol have been docked using MOE 2024.06 towards human cyclooxygenase-2 (COX-2; PDB 5KIR) and leukotriene A4 hydrolase (LTA4H; PDB 3U9W), with their crystallographic ligands used as reference comparators. Eugenyl acetate become the foremost tentatively recognized constituent (40.77%, RT 15.955 min; library quality 98), whereas eugenol represented 0.87%. Eugenyl acetate showed a more negative MOE S score than eugenol against both targets, while the crystallographic ligands produced the most negative reference scores in their respective docking systems. The MOE 2D diagrams showed differences in the residues surrounding the ligands within the selected binding regions. Overall, the findings identify eugenyl acetate as a chemically prominent constituent of the analyzed oil and provide a computational basis for its further investigation. The docking results are interpreted as predictive computational findings rather than direct evidence of biological activity.
| Has the manuscript been published | not published |
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| Intend to be published in the IJPS ? | Yes |
