Sürdürülebilir Kalkınma Amaçları
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- MakaleAçık Erişim2026Scopus SJRQ1A multi-evidence computational and experimental strategy for Silene nerimaniae: combining phytochemical characterization, bioactivity assessment, and ADEFRank-HCT-116-based metabolite prioritization
Erharman, Ahmet; Yagi, Sakina; Uba, Abdullahi Ibrahim; Nikolić, Filip; Gašić, Uroš; Acar, Mikail; Dogan, Nurettin; Koyuncu, Ismail; Yapıcı, Ismail; Gulcin, Ilhami
This study presents the first comprehensive evaluation of the phytochemical composition, antioxidant properties, enzyme inhibitory effects, and cytotoxic potential of Silene nerimaniae G.E.Genç, Kandemir & İ.Genç (family Caryophyllaceae). Ethyl acetate, acetone, 70% acetone, and aqueous extracts were obtained from the aerial parts of the plant through maceration. Among the tested extracts, the acetone extract contained the highest total phenolic (24.37 mg GAE per g) and flavonoid (24.64 mg RE per g) contents. LC–MS analysis identified 52 bioactive constituents, including sugars, organic acids, phenolic acids, flavonoids, and fatty acids. The aqueous extract demonstrated the strongest radical scavenging activity against DPPH (23.02 mg TE per g) and ABTS (55.76 mg TE per g), as well as the highest Fe3+ reducing power (37.53 mg TE per g). In combination with the acetone extract, it also exhibited notable Cu2+ reducing activity (47.78 mg TE per g). Regarding enzyme inhibition, the ethyl acetate, acetone, and hydroacetone extracts displayed the strongest inhibitory activities against acetylcholinesterase (1.87 mg GALA per g), butyrylcholinesterase (2.92 mg GALA per g), and tyrosinase (60.44 mg KAE per g), respectively. All three extracts also inhibited α-amylase activity within the range of 0.73–0.77 mmol ACAE per g (p ≥ 0.05). In addition, the hydroacetone extract showed considerable inhibition of human carbonic anhydrase isoenzymes I (IC50 = 38.78 μg mL−1) and II (IC50 = 19.59 μg mL−1). The ethyl acetate extract exhibited the strongest cytotoxic effect against the colorectal cancer cell line HCT-116, with an IC50 value of 0.639 μg mL−1 and a selectivity index of 1.7. To contextualize this HCT-116-associated activity at the metabolite level, an ADEFRank-HCT116 (abundance–domain–evidence fusion ranking) workflow was applied by integrating EtOAc abundance, HCT-116-oriented QSAR evidence, applicability-domain confidence, and structure-assignment reliability. This analysis prioritized diosmetin, luteolin, eriodyctiol, acacetin, and isorhamnetin as core candidates for structure-based follow-up. Molecular docking screening predicted favorable docking profiles for the prioritized candidates, while 100 ns molecular dynamics simulations were used to assess the dynamic stability of the representative luteolin–PI3Kα, diosmetin–AKT1, and isorhamnetin–GSK-3β complexes. Taken together, these results indicate that S. nerimaniae may represent a valuable source of active compounds for various functional nutraceutical, cosmetic and pharmaceutical uses. This journal is
- MakaleAçık Erişim2026Scopus SJRQ1Ajuga vestita Boiss: a “natural gold mine” for the design of novel nutraceuticals and phytopharmaceuticals
Cetiz, Mehmet Veysi; Zengin, Gokhan; Leyva-Jiménez, Francisco Javier; Fernández-Ochoa, Álvaro; de la Luz Cádiz-Gurrea, Maria; Custódio, Luísa; Rodrigues, Maria João; Pereira, Catarina G.; Lazarova, Irina; Balos, Mehmet Maruf
Members of the Ajuga genus are of significant interest due to their traditional applications in various countries, and have therefore been the subject of phytochemical research investigating their natural bioactive compounds. The aim of this study was to determine the chemical composition and biological activities of various Ajuga vestita extracts (ethyl acetate, ethanol, ethanol/water and water). The biological effects assessed included antioxidant, enzyme inhibition and cytotoxic activities. The extracts were chemically profiled using ultra-high-performance liquid chromatography – electrospray ionization – quadrupole time-of-flight mass spectrometry (UHPLC-ESI-QTOF-MS), which identified 121 compounds, including iridoids, flavonoids, and phenolic acids. The ethanol/water extract exhibited superior radical scavenging activity (2,2-Diphenyl-1-picrylhydrazyl (DPPH): 43.13 mg Trolox equivalent (TE)/g; 2,2-azino-bis-3-ethylbenzothiazoline-6-sulfonic acid (ABTS): 45.37 mg TE/g) and reducing power (cupric reducing antioxidant capacity (CUPRAC): 103.43 mg TE/g; ferric reducing antioxidant power (FRAP): 45.29 mg TE/g). Regarding enzyme inhibition, the ethanol extract exhibited the greatest inhibition of acetylcholinesterase (AChE), butyrylcholinesterase (BChE), glucosidase, and tyrosinase, whereas the ethyl acetate extract was most effective against amylase. Regarding cytotoxicity, the ethyl acetate extract exhibited the strongest effect, significantly reducing cell viability in all cell lines and having a particularly strong impact on murine bone marrow stromal (S17) cells, with viability at 30.8 ± 2.7% at a concentration of 100 µg/mL. By contrast, the aqueous extract exhibited low cytotoxicity, maintaining high cell viability (over 94% at 50 µg/mL and over 74% at 100 µg/mL). Additionally, network pharmacology, molecular docking and molecular dynamics simulations were employed to investigate the multi-target mechanisms and binding stability of A. vestita phytochemicals. These findings provide new, detailed insights into A. vestita and suggest its potential as a raw material for developing health-promoting nutraceutical and pharmaceutical products.
