Applied Food Research (Dec 2024)
Unveiling the chemical composition, antioxidant and antibacterial properties, and mechanistic insights of Convolvulus arvensis extract through molecular docking simulations
Abstract
The use of herbal extracts has gained significant importance in modern health practices, making it essential to explore their properties and applications in detail. This study investigates the effect of ultrasound on the extraction yield of Convolvulus arvensis leaves, with a focus on its chemical composition, antioxidant properties, cytotoxicity, antimicrobial activities, and mechanism of action. Antimicrobial activity was determined using minimum inhibitory concentration (MIC), minimum bactericidal concentration (MBC), well diffusion agar, and disk diffusion agar assays. The antioxidant properties were assessed through ferric reducing antioxidant power (FRAP) and DPPH free radical scavenging assays. High Performance Liquid Chromatography (HPLC) and Fourier transform infrared (FTIR) spectroscopy were utilized to identify the chemical composition and functional groups present in the extract. The findings revealed that ultrasound-assisted extraction exhibited significantly higher extraction efficiency (p < 0.05). The extract displayed significant antimicrobial activity against Listeria innocua, Pseudomonas aeruginosa, Escherichia coli, and Staphylococcus aureus. The total phenolic and total flavonoid contents of the extract were measured at 328.85 ± 0.046 (mg GAE/100 g) and 226.23 ± 0.043 (mg QE/100 g), respectively. Moreover, the extract demonstrated notable radical scavenging activity against DPPH, with a value of 37.40 ± 0.111 (g/100 g). The FRAP assay revealed that the antioxidant activity of C. arvensis extract was quantified at 23.796 ± 0.045 μmol Fe²⁺. The highest amount of phenolic and alkaloid compounds in the extract was related to β-Phellandrene (341.52 µg/mL) and Swainsonine (360.24 µg/mL), respectively. Furthermore, the in vitro cytotoxic activity of the extract was evaluated against the Caco-2 cell line, with the IC50 value determined to be 26.55 mg/mL. The results of the docking study demonstrated that Ferulic acid displayed a significant binding energy of −6.2 kcal/mol, suggesting a robust interaction with the target enzyme and the potential to act as a modulator of glutathione peroxidases. The findings of the present study revealed that the alcoholic extract of C. arvensis possesses proper antioxidant and antimicrobial activities. Therefore, it has been used as a food preservative. However, further medical and clinical researches are required before any application in human health.
