GC-MS analysis, molecular docking and ADMET prediction of the essential oil of Myrtus communis L

Fatiha Labed, Feryal benayache, fatima ikhlef, Jean-claud chalchat, Gilles Figueredo, Pierre Chalard, samir Benayache, Fadila benayache, DOI: 10.46793/BiolNyss.17.1.20L

Abstract


The essential oil obtained by steam distillation from the aerial parts of Myrtus communis L. were analyzed by GC/FID and GC/MS. The results showed the presence of 68 compounds, 32 components were identified corresponding to 72.54 % of the total oil. The major constituents were caryophyllene oxide (17.2%), spathulenol (10.3%), hexadecanoic acid (4.9%), geranyl linalool (4.9%) and salvial-4 (14)-en-1-one (3.6%). Furthermore, ADMET prediction and Lipinski’s rules of five showed that almost the major compounds of M. communis have potential of drug properties. A molecular docking analysis was carried out with a total of three proteins including anticancer (mTOR), anti- inflammatory (COX-2) and antifungal targets. The phytocompounds of the EO displayed high efficacy of interaction with the active site of targeting enzyme with low energy binding with mTOR (-5.5 to -8.9 kcal/mol), COX-2 ( -4.8 to -7.3 kcal/mol) and fungal strains ( -4.5 to -8.2 kcal/mol) with accepted RMSD values 1.88Å.


Keywords


Myrtus communis, Molecular docking, RMSD, ADMET.

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