Integrated in vitro and in silico characterization of Dittrichia viscosa methanolic extract: phytochemical profiling, antioxidant, antimicrobial, and anticancer activities.

BACKGROUND

Dittrichia viscosa is a highly adaptable Mediterranean plant, recognized for its bioactive metabolites and potential applications in phytoremediation and phytotherapy.

OBJECTIVE

This study aimed to investigate in vitro and in silico the methanolic extract of D. viscosa from El Tarf region to explore its antioxidant, anti-inflammatory, antibacterial, and antiproliferative activities and the anti-breast cancer property.

METHODS

The methanolic extract was characterized by LC-MS, and its biological activities were evaluated in vitro. Key compounds were further examined through in silico molecular docking, dynamics simulations, and ADMET predictions to assess their interactions with therapeutic targets and pharmacokinetic properties.

RESULTS

component analysis revealed riboflavin and chlorogenic acid as the main constituents, suggesting that the plant may represent a natural source of Vitamin B2. The extract exhibited notable antioxidant activity (DPPH IC₅₀ = 0.0153 mg/mL, lower than that of ascorbic acid) and showed anti-inflammatory activity based on protein denaturation inhibition (IC₅₀ = 0.0102 mg/mL). Selective antimicrobial activity was observed against Bacillus cereus, MRSA, multidrug-resistant Escherichia coli, and Candida albicans. Moderate antiproliferative activity was noted against MCF-7 cells (IC₅₀ = 131.8 ± 0.83 mg/mL). Molecular docking and 300 ns dynamics simulations suggested stable binding of folic acid, kaempferol, and β-carotene to tubulin, peroxiredoxin 5, DNA gyrase B, and COX-1. ADMET predictions suggested favorable pharmacokinetics and low organ toxicity for these compounds.

CONCLUSION

These findings suggest that Dittrichia viscosa may represent a source of bioactive compounds, highlighting its possible relevance for further pharmacological investigation.