Phytochemical Analysis, Antioxidant, and Antimicrobial Activities of Ducrosia flabellifolia: A Combined Experimental and Computational Approaches

Abstract

Ducrosia flabellifolia Boiss. is a rare desert plant known to be a promising source of bioactive compounds. In this paper, we report for the first time the phytochemical composition and biological activities of D. flabellifolia hydroalcoholic extract by using liquid chromatography–electrospray tandem mass spectrometry (ESI-MS/MS) technique. The results obtained showed the richness of the tested extract in phenols, tannins, and flavonoids. Twenty-three phytoconstituents were identified, represented mainly by chlorogenic acid, followed by ferulic acid, caffeic acid, and sinapic acid. The tested hydroalcoholic extract was able to inhibit the growth of all tested bacteria and yeast on agar Petri dishes at 3 mg/disc with mean growth inhibition zone ranging from 8.00 ± 0.00 mm for Enterococcus cloacae (E. cloacae) to 36.33 ± 0.58 mm for Staphylococcus epidermidis. Minimal inhibitory concentration ranged from 12.5 mg/mL to 200 mg/mL and the hydroalcoholic extract from D. flabellifolia exhibited a bacteriostatic and fungistatic character. In addition, D. flabellifolia hydroalcoholic extract possessed a good ability to scavenge different free radicals as compared to standard molecules. Molecular docking studies on the identified phyto-compounds in bacterial, fungal, and human peroxiredoxin 5 receptors were performed to corroborate the in vitro results, which revealed good binding profiles on the examined protein targets. A standard atomistic 100 ns dynamic simulation investigation was used to further evaluate the interaction stability of the promising phytocompounds, and the results showed conformational stability in the binding cavity. The obtained results highlighted the medicinal use of D. flabellifolia as source of bioactive compounds, as antioxidant, antibacterial, and antifungal agent.

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

“…Since this enzyme is highly conserved across prokaryotes, inhibiting it is a promising target for the development of broad-spectrum antibiotics. To better understand the binding interactions, phyto-constituents from dill essential oil compounds were docked in the active site of the crystal structure of S. aureus TyrRS (PDB ID: 1JIJ) [ 55 ], which was co-crystallized with the monocyclic SB-239629. In S. aureus tyrosyl-tRNA synthetase (TyrRS) (1JIJ), the docking scores of phyto-constituents ranged from −3.521 to −5.62 kcal/mol, while the co-crystallized ligand had −7.973 kcal/mol.…”

Chemical Composition of Ducrosia flabellifolia L. Methanolic Extract and Volatile Oil: ADME Properties, In Vitro and In Silico Screening of Antimicrobial, Antioxidant and Anticancer Activities

“…In addition, as regards D. flabellifolia methanolic extract, we reported in this study the tentative identification of seventeen small peptides (tripeptides) and twenty-two phytochemical compounds (mainly farnesyl pyrophosphate, Methyl 7-desoxypurpurogallin-7-carboxylate trimethyl ether, Dihydro-Obliquin, Gummiferol, 2-Phenylaminoadenosine, and 2,4,6,8,10-dodecapentaenal) using HR-LCMS techniques. In fact, our team reported the identification of twenty-three bioactive compounds in D. flabellifolia hydroalcoholic extract dominated by (mg/Kg of crude extract ) chlorogenic acid (5980.96 ± 73.12), ferrulic acid (180.58 ± 2.77), caffeic acid (70.90 ± 1.75), sinapic acid (61.74 ± 2.79), 2-5 dihydrobenzoic acid (59.74 ± 0.945), p -coumaric acid (55.11 ± 0.765), and 2-Hydroxycinnamic acid (31.28 ± 0.015) analyzed using liquid chromatography-electrospray tandem mass spectrometry [ 5 ]. Previous works reported the isolation of tetradecenol from leaves and fruit methanolic extract of D. anethifolia collected from the province Thadeq (180 km north of Riyadh) by using GC-MS technique [ 22 ].…”

“…Interestingly, D. flabellifolia exhibited fungicidal character against the four tested yeast strains (MFC/MIC ≤ 4). More recently, we reported that hydroalcoholic extract from D. flabellifolia collected from the Hail region (Saudi Arabia) was active against ESKAPE pathogens in a concentration dependent manner [ 5 ]. In addition, high concentrations (from 100 to 200 mg/mL) of D. flabellifolia methanol–water extract were needed to kill C. utilis ATCC 9255, C. tropicalis ATCC 1362, C. guillermondii ATCC 6260, and C. albicans ATCC 20402 [ 5 ].…”

“…), and two mold strains ( Aspergillus fumigatus ATCC 204305 and A. niger ). Disc diffusion assay was used (20 µL/disc) using the same protocol described by Snoussi et al [ 5 ] for the determination of the diameter of growth inhibition zone estimated on agar medium (Mueller Hinton for bacteria and Sabouraud Chloramphenicol agar for fungi). Parveen et al [ 24 ] was used to interpret the obtained.…”

“…In addition, the D. flabellifolia ethanol extract has been reported for its apoptotic effect toward breast cancer [ 4 ]. More recently, it has been demonstrated that D. flabellifolia hydroalcoholic extract collected from Hail region (Saudi Arabia) is a rich source of chlorogenic acid, ferulic acid, caffeic acid, and sinapic acid with good antimicrobial and antioxidant activities [ 5 ].…”