Phytochemical Characteristics, Antioxidant, and Antimicrobial Activities and In Silico Prediction of Bioactive Compounds from Cedrus atlantica Wood Tar

Cedrus atlantica wood tar (CAWT) is traditionally used as a medicinal product, especially in low- and middle-income countries. Despite its traditional use, scientific support for its efficacy remains limited. This study evaluated the biological properties of CAWT using an integrated approach that combined qualitative and quantitative phytochemical analysis, disc diffusion and microdilution tests for antimicrobial assays (disc diffusion and microdilution), antioxidant activity (DPPH and ferric-reducing power assays), in silico ADMET/toxicity, docking, and MD/MMGBSA and provided a balanced comparison with reference antioxidants. This study demonstrated that CAWT is rich in secondary metabolites linked to biological activity, including polyphenols (307.39 ± 58.45 mg GAE/g), tannins (124.42 ± 6.14 mg TAE/g), and flavonoids (15.62 ± 2.53 mg QE/g). For free radical scavenging, CAWT inhibited DPPH with an IC50 of 19.781 ± 2.51 µg/mL and showed ferric-reducing activity with an IC50 of 83.7 ± 2.88 µg/mL for its antimicrobial activity against Pseudomonas aeruginosa; inhibition zones reached 35.66 ± 0.58 mm. In silico analysis, Swiss ADMET and pkCSM predicted ≥94% intestinal absorption, no cytochrome P450 liabilities, and low acute toxicity for six dominant terpenoids. Docking pinpointed trans-cadina-1(6),4-diene and α/β-himachalene as high-affinity ligands of LasR and gyrase B (ΔG ≈ −8 kcal mol−1). A 100 ns GROMACS run confirmed stable hydrophobic locking of the lead LasR complex (RMSD 0.22 nm), while MM/GBSA calculated a dispersion-dominated binding free energy of −37 kcal mol−1. Overall, CAWT showed in vitro antioxidant activity (DPPH and ferric-reducing assays) and inhibitory effects in disc diffusion assays, while in silico predictions for major terpenoids suggested favorable oral absorption and low acute toxicity. However, chemical composition analysis and bio-guided fractionation are necessary to confirm the antimicrobial activity and to validate the compounds responsible for the observed effects.