Phytochemical Analysis and Evaluation of Antioxidant and Antimicrobial Properties of Essential Oils and Seed Extracts of Anethum graveolens from Southern Morocco: In Vitro andIn Silico Approach for a Natural Alternative to Synthetic Preservatives

Abstract

The fragrant herb Anethum graveolens has a long history of medicinal usage, particularly as
an antispasmodic and carminative. Essential oils and seed extracts collected in Errachidia, southern
Morocco, will have their chemical compositions examined in this research. We will also test these
oils and extracts for antibacterial and anti-oxidant capabilities. According to the GC-MS results, the
primary components of the hydrodistillation-isolated EO were E-anethole (38.13%), es-tragole
(29.32%), fenchone (17.21%), and α-pinene (7.37%). Using decoction and Soxhlet extraction
techniques, the phenolic components were removed. Different extracts of A. graveolens had varying
concentrations of polyphenols, flavonoids, and condensed tannins, according to the phenolic
compound test. The decoction was subjected to HPLC/UV-ESI-MS tests, which revealed a wide
range of molecular structures. Among these, the most significant ones were 12.35% umbelliferone,
11.23% 3-hydroxyflavone, 8.95% rosmanol, 8.36% bi-otin, 4.91% emmotin H, and 4.21% coumarin.
The antioxidant activity, as measured by three methods (DPPH•, FRAP, and CAT), showed that the
extracts and essential oils (EOs) could effectively fight harmful free radicals, regulate the production
of reactive oxygen species, and reduce oxidative damage. Eos and extracts were tested in a liquid
media for their antibacterial activity against five different strains of bacteria: E. cloacae, K.
pneumoniae, E. coli, S. aureus, and S. epidermidis. Additionally, they were tested against four
different types of candidiasis: C. albicans, C. dubliniensis, C. tropicalis, and C. parapsilosis, as well
as Aspergillus niger. When compared to the aqueous, ethanolic, and decoction extracts, the findings
demonstrated that the EOs were more efficient against the majority of the bacteria tested. Not only
that, but the antifungal activity of the ethanolic extract was different from the other extracts. The
study's essential oils' antimicrobial properties are mainly due to the synergistic interactions of Eanethole, estragole, and fenchone, which are its three main ingredients. The chosen bioactive
chemicals interact and stabilize with several target proteins that have antioxidant and antibacterial
effects, according to molecular docking and molecular dynamics simulation studies. With stronger
binding energies to the investigated proteins, compounds such as 3-hydroxyflavone, emmotin H,
trans-caftaric acid, me-thyl rosmarinate, 1-caffeoyl-beta-D-glucose, and kaempferol showed promise
as antioxidant and antibacterial agents. Finally, our results highlight the importance of A. graveolens
seeds as a potential source of bioactive substances with positive health effects that potentially replace