Pharmacological and Molecular Docking studies of Allium ampeloprasum L.

Objective: To investigate the bioactive compounds present in the leaf extract of Allium ampeloprasum and evaluate its antioxidant and antibacterial potential using experimental and computational methods. Methods: The phytochemical composition of the leaf extract was analyzed using Gas Chromatography-Mass Spectrometry (GC-MS). Antioxidant activity was determined using the DPPH radical scavenging assay, while the Antibacterial activity was tested against four bacterial strains ( Pseudomonas aeruginosa , Staphylococcus aureus , Escherichia coli , and Bacillus subtilis ) using the well diffusion method. Molecular docking was conducted to assess the binding affinities of identified compounds with bacterial DNA gyrase, followed by Molecular Dynamics (MD) simulations, MM-PBSA (Molecular Mechanics Poisson–Boltzmann Surface Area) and PCA (Principle component analysis) to evaluate complex stability. Results: The leaf extract of A. ampeloprasum showed the strong antioxidant activity, with DPPH radical scavenging reaching up to 87.3% at 500 µg/mL, attributed to its phenolic and flavonoid content. The highest antibacterial activity was against Bacillus subtilis (10 mm inhibition zone at 1000 µL/mL), followed by Escherichia coli and Staphylococcus aureus (7 mm each at 1000 µL/mL concentration). GC-MS analysis revealed several bioactive compounds, among which gamma-sitosterol exhibited the strongest binding affinity to DNA gyrase (-7.1 kcal/mol), comparable to ciprofloxacin. MD simulation and MM-PBSA and Principle component analysis confirmed the stability of the gamma-sitosterol–DNA gyrase complex. Conclusion: The leaf extract of A. ampeloprasum possesses strong antibacterial and antioxidant properties due to the presence of valuable natural compounds. In India, this plant is not commonly cultivated and remains underutilized, despite offering numerous health benefits. Currently, A. ampeloprasum is being grown as a commercial crop in the Uttarakhand hills, Manipur, and Kashmir. Since it is growing well in the study area, it can be recommended to farmers for food value addition and for use in functional food development. This may also be important for selecting superior Allium genotypes with enhanced bioactive properties. While Allium sativum L. and Allium cepa L. are commonly grown species across India, the introduction of A. ampeloprasum in new regions could provide access to natural medicines and offer farmers new income opportunities through the cultivation of medicinal plants.