GC/MS Profiling, Antibacterial, Anti-Quorum Sensing, and Antibiofilm Properties of Anethum graveolens L. Essential Oil: Molecular Docking Study and In-Silico ADME Profiling

Abstract

Anethum graveolens L. has been known as an aromatic, medicinal, and culinary herb since ancient times. The main purpose of this study was to determine the chemical composition, antibacterial, antibiofilm, and anti-quorum sensing activities of the essential oil (EO) obtained by hydro-distillation of the aerial parts. Twelve components were identified, representing 92.55% of the analyzed essential oil. Limonene (48.05%), carvone (37.94%), cis-dihydrocarvone (3.5%), and trans-carvone (1.07%) were the main identified constituents. Results showed that the obtained EO was effective against eight bacterial strains at different degrees. Concerning the antibiofilm activity, limonene was more effective against biofilm formation than the essential oil when tested using sub-inhibitory concentrations. The results of anti-swarming activity tested against P. aeruginosa PAO1 revealed that A. graveolens induced more potent inhibitory effects in the swarming behavior of the PAO1 strain when compared to limonene, with a percentage reaching 33.33% at a concentration of 100 µg/mL. The ADME profiling of the identified phytocompounds confirms their important pharmacokinetic and drug-like properties. The in-silico study using molecular docking approaches reveals a high binding score between the identified compounds and known target enzymes involved in antibacterial and anti-quorum sensing (QS) activities. Overall, the obtained results highlight the possible use of A. graveolens EO to prevent food contamination with foodborne pathogenic bacteria.

Electrospun Cactus Mucilage/Poly(vinyl alcohol) Nanofibers as a Novel Wall Material for Dill Seed Essential Oil (Anethum graveolens L.) Encapsulation: Release and Antibacterial Activities

“…The major components detected in the oil were d -limonene (36.3%), apiol (25.5%), piperitone (16.4%), and carvone (13.1%). d -Limonene is a constituent extensively present in essential oils, already identified in commercial DSEO studied by Noumi et al The obtained results are in accordance with the literature. , …”

“…graveolens L. varied depending upon the plant and pathogen strains as well as the solvent system of active compound extractions . These results prove the good synergy between CM and DSEO only against bacteria, compared to that of DSEO, which has MIC and MBC values ranging from 0.048 to 0.097 and 12.5 to >50 mg/mL, respectively, for the bacterial strains . The studied MIC and MBC of the electrospun nanofibers suggest that they can be used to control and take necessary measures to prevent foodborne bacteria and food poisoning.…”

“…The major components detected in the oil were D-limonene (36.3%), apiol (25.5%), piperitone (16.4%), and carvone (13.1%). D-Limonene is a constituent extensively present in essential oils, already identified in commercial DSEO studied by Noumi et al 42 The obtained results are in accordance with the literature. 25,27 The pH, conductivity, viscosity, and surface tension of the prepared solutions and emulsions were determined, and the results are listed in Table 2.…”

“…26 These results prove the good synergy between CM and DSEO only against bacteria, compared to that of DSEO, which has MIC and MBC values ranging from 0.048 to 0.097 and 12.5 to >50 mg/mL, respectively, for the bacterial strains. 42 The studied MIC and MBC of the electrospun nanofibers suggest that they can be used to control and take necessary measures to prevent foodborne bacteria and food poisoning. Thus, the encapsulation of DSEO in electrospun nanofibers significantly proves its effectiveness to be used as a considerable natural antibacterial agent and could be exploited as a natural preservative in the food industry owing to its efficacy and safety.…”

Synthesis, molecular docking, molecular dynamic simulation studies, and anti-tubercular activity evaluation of substituted benzimidazole derivatives

“…Through the meticulous examination of protein structures, this comprehensive analysis unveils the remarkable ability to discern regions of adaptability and exibility. A discernibly elevated RMSF value serves as an indicator of an augmented degree of atomic uctuation within the atomic Cα coordinates of the protein, in contrast to its customary position as observed in the MD simulations [43]- [45]. The examination of the complexes revealed a striking similarity in the overall pattern of residue uctuations.…”