Percorrer por autor "Aly, Shaza H."
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- Delving into the phytochemical constituents and biological activities of Scorzonera coriacea extracts: new perspectives from in vitro and in silico studiesPublication . Zengin, Gökhan; Ak, Gunes; Yagi, Sakina; Cetiz, Mehmet Veysi; Tutuş, Ramazan; Rodrigues, Maria João; Fernandes, Eliana; Custódio, Luísa; Yildiztugay, Evren; Aly, Shaza H.; Eldahshan, Omayma A.; Singab, Abdel Nasser B .The current study was designed to investigate the chemical composition, antioxidant, enzyme inhibitory, and cytotoxic activities of Scorzonera coriacea A.Duran & Aksoy. Both organs were rich in total phenolic content, with the highest content recorded from the 70% EtOH (48.41 mg GAE/g) and aqueous (47.11 mg GAE/g) extracts of the roots. All aerial parts extracts accumulated higher total flavonoid content than their respective roots extracts, with the highest amount found in their EtOH extract (36.44 mg RE/g). Chemical analysis revealed the presence of 86 compounds belonging to organic acids, phenolic acids, flavonoids, coumarins, anthocyanins, terpenes, saponins, and fatty acids and their derivatives, with the aerial parts accumulating the highest number. The roots displayed the strongest antiradical and ion-reducing capacities. EtOH extract of both organs recorded the highest acetylcholinesterase activity (2.77 and 3.02 mg GALAE/g; p ≥ 0.05), while that of the root showed the best butyrylcholinesterase activity (3.49mg GALAE/g) and that of the aerial parts the best tyrosinase inhibitory (59.07 mg KAE/g). EtOAc of the root exhibited the best cytotoxicity towards theHepG2 cell line (cell viability = 29.30%), butwas also toxic towards HEK293 cells (cell viability = 11.72%). In silico screening supported these findings by identifying multiple strong ligand–protein interactions. Molecular dynamics simulations further confirmed the structural stability of selected complexes. In silico profiling docked 26 phytochemicals against 14 therapeutic targets, generating 364 complexes, of which 62% showed ΔG ≤ −7.0 kcal⋅mol−1. Binding energies ranged from−1.4 to −10.7 kcal⋅mol−1, with PD-1–Eriodictyol-7-O-neohesperidoside the best. For metabolic enzymes, Eriodictyol-7-O-neohesperidoside yielded the top α-amylase score and Diosmetin-7-O-glucoside the top α-glucosidase score, while several flavonoids bound AChE/BChE strongly; in contrast, tyrosinase displayed poor affinity overall. 100-ns MD simulations on five top complexes indicated stable behavior for C1 and C4, whereas C2/C3/C5 showed loosening interactions over time.These findings showed that S. coriacea could be a promising source of bioactive compounds with potential therapeutic applications.
- Small steps to the big picture for health‐promoting applications through the use of chickweed (Stellariamedia): In vitro, in silico, and pharmacologicalnetwork approachesPublication . Cusumano, Gaia; Angeles Flores, Giancarlo; Cetiz, Mehmet Veysi; Kurt, Umran; Ak, Gunes; Saka, Enver; Aly, Shaza H.; Eldahshan, Omayma A.; Singab, Abdel Nasser; Zengin, Gokhan; Senkardes, Ismail; Rodrigues, Maria J.; Custódio, Luísa; Emiliani, Carla; Angelini, PaolaStellaria media L., also called chickweed, is widespread in all parts of the world. In the present study, we investigated the bio-logical properties and chemical profiles of different extracts (ethyl acetate, ethanol, ethanol/water, and water) of S. media. Thechemical profiles were examined using UHPLC/MS/MS technique. Regarding the biological properties, antioxidant propertiesas well as enzyme-inhibiting and cytotoxic effects of the extracts were demonstrated by in vitro methods. To obtain further in-formation about the structure-ability relationship, network pharmacology and molecular docking were also performed. Twelvephenolic compounds were identified in the extracts and most of them were flavonoids (apigenin, kaempferol derivatives, etc.).The water extract showed the best free radical scavenging activity, while the ethanol was the most active in reducing power tests.When inhibiting AChE, the ethyl acetate extract showed the best inhibitory effect. The water extract has a good cytotoxic effecton HepG2 (cell viability: 33.9% at a concentration of 100 g/mL). The analysis, performed using the STRING database, includedthese 45 cancer-associated targets. The identified hub genes were TP53, CDKN2A, PTEN, KRAS, and HRAS. In moleculardocking analysis, acacetin- O-hexoside- O-deoxyhexoside and napigenin-7- O-hexoside exhibit remarkable binding energies withproteins. Consequently, S. media can be potential raw materials for designing functional formulations in the pharmaceutical,nutraceutical, and cosmeceutical industries.