Chemical composition and biological evaluation of Cedrus Atlantica essential oil. Experimental and In-silico investigations

The present work targets chemical characterization and biological activities of Moroccan Cedrus atlantica essential oil (CaEO). CaEO, obtained by steam distillation, was assessed using gas chromatography-mass spectrometry (GC-MS), revealing major compounds such as β-himachalene (49. 96%), α-himachalene (19.37%), cis-(-)-2,4a,5,6,9a-hexahydro-3,5,5,9-tetramethyl(1H)benzocycloheptene (10.25%), and 1H-indene, 2,3,3a,4,7,7a-hexahydro-2,2,4,4,7,7-hexamethyl (4.79%). Cytotoxicity was evaluated using the brine shrimp lethality bioassay with a recorded IC50 of 51.19 µg/L, indicating a cytotoxic effect. Antioxidant activity was evaluated by DPPH, ABTS, and metal chelation assays and showed 81.2% inhibition against DPPH, 72.3% inhibition against ABTS, and a remarkable metal chelation ability of approximately 85%. The antimicrobial properties of CaEO were evaluated against various strains. They showed inhibitory effects on Gram-positive bacteria (Corynebacterium ulceran, 25.33±0.58 mm), Gram-negative bacteria (Pseudomonas aeruginosa, 30.00±1.00 mm) and fungi (Aspergillus niger, 26.67±1.53 mm) with a minimum inhibitory concentration (MIC) of 6.250 µg/ml. In silico molecular docking studies revealed the potential of compound 5 to inhibit DNA gyrase B, DNA gyrase A, β-glucuronidase and tyrosine phosphatase Cps4B, while compound 2 showed a high potential to inhibit the cell division protein SepF. Pharmacokinetic and pharmacodynamic analyses indicated a favorable ADME-Tox profile for all compounds. Overall, the study highlights the significant cytotoxic, antioxidant, and antimicrobial properties of CaEO and provides valuable insights into its potential therapeutic applications.