Sürdürülebilir Kalkınma Amaçları
Yayınlar
- MakaleAçık Erişim2026A 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; Nikolic, Filip; Gasic, Uros; Acar, Mikail; Dogan, Nurettin; Koyuncu, Ismail; Yapici, 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.Gen & ccedil;, Kandemir & & Idot;.Gen & ccedil; (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 alpha-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 mu g mL-1) and II (IC50 = 19.59 mu g 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 mu g 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-PI3K alpha, diosmetin-AKT1, and isorhamnetin-GSK-3 beta 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.
- MakaleAçık Erişim2026Chemical profiling, biological evaluation, and QSAR-informed metabolite prioritization of Hypericum ekerii: a first report on antioxidant, enzyme inhibitory, and cytotoxic activities
Zengin, Gokhan; Yagi, Sakina; Cetiz, Mehmet Veysi; Uba, Abdullahi Ibrahim; Nikolic, Filip; Gasic, Uros; Balos, Mehmet Maruf; Erharman, Ahmet; Dogan, Nurettin; Koyuncu, Ismail
Hypericum ekerii Y & uuml;ce and Ayta & ccedil;, first described in 2017, remains poorly characterized in terms of its phytochemical composition and biological properties. This study investigated aerial-part extracts of H. ekerii prepared with ethyl acetate, acetone, 70% acetone-water, and water. The hydroacetone extract showed the highest total phenolic and flavonoid contents. LC/MS analysis enabled the annotation of 99 constituents, including phenolic acids, flavonoids, xanthones, anthraquinones, and acylphloroglucinols. The hydroacetone extract exhibited the strongest radical-scavenging and reducing activities, whereas acetone and ethyl acetate extracts showed the highest metal-chelating capacity. In enzyme assays, hydroacetone was the most active extract against acetylcholinesterase, tyrosinase, and hCA II, while ethyl acetate showed greater inhibition of butyrylcholinesterase and hCA I. The aqueous extract was the most active against alpha-glucosidase, and hydroacetone and ethyl acetate showed comparable alpha-amylase inhibition. Cytotoxicity remained limited overall; the lowest IC50 value was observed for the ethyl acetate extract against HCT-116 cells (95.09 & micro;g mL-1), with weak selectivity (SI = 1.2). A QSAR-informed prioritization framework identified myricetin as the leading cross-layer candidate, p-coumaric acid as a target-specific priority metabolite, and ellagic acid, quercetin, and caffeic acid as antioxidant-priority candidates. Molecular docking supported favorable binding profiles for selected metabolites, while molecular dynamics simulations were used to assess the stability of representative complexes. Overall, H. ekerii appears to be a chemically diverse species with notable antioxidant and enzyme-inhibitory potential, providing a focused basis for future compound-level validation.
- MakaleYalnız künye2026Chemical characterization and bioactivity assessment of Erodium cedrorum subsp. salmoneum extracts supported by in silico analysis
Yagi, Sakina; Zengin, Gokhan; Zoltan, Cziaky; Jeko, Josef; Ivashchanka, Yahor; Turecka, Katarzyna; Halasa, Rafal; Gucwa, Magdalena; Kochan-Jamrozy, Kinga; Stefanowicz-Hajduk, Justyna
The growing interest in natural products, particularly as food additives and pharmaceutical raw materials, is making research into discovering new sources especially important. Erodium cedrorum subsp. salmoneum (family Geraniaceae) is used traditionally to cure many ailments like diabetes and gastro-intestinal diseases. Within this background, the current study was designed to investigate, for the first time, the chemical composition, antioxidant and enzyme inhibitory poroperties of different extracts from the aerial parts and roots of E. cedrorum. Results revealed that the aqueous extract of the aerial parts accumulated the highest total phenolic (85.35 mg GAE/g) and flavonoids (28.65 mg RE/g) contents. A total of 61 and 45 compounds, belonging mainly to phenolic acids and flavonoids, were tentatively identified in the aerial parts and roots extracts respectively. The aqueous extract from the aerial parts exerted the highest antiradical, ions reducing and chelation properties. The EtOH and 70% EtOH extracts of the two organs recorded the best anti-acetylcholinesterase activity (2.18 -2.41 mg GALAE/g; p >= 0.05) while those of the roots recorded respectively the best anti-butyrylcholinesterase and antityrosinase activities. The most potent antibacterial activity was exhibited by the 70% EtOH extracts from aerial parts and the pure EtOH extracts from roots. In contrast, ethyl acetate extracts from both plant parts showed only marginal activity. Among the tested strains, the highest susceptibility was observed against C. sporogenes ATCC 19404, C. bifermentans ATCC 638, S. aureus ATCC 6538, S. aureus ATCC 43300 (MRSA), C. diphtheriae PCM 506, and H. pylori ATCC 43504. The extracts were also examined for their anti-cancer potential on the HeLa, AGS and SKOV-3 cell lines, as well as a non-cancerous cell line. The ethyl acetate extract of the roots exhibited the most potent anti-cancer activity, with the lowest IC50 values. In addition, selected top-ranked complexes against AChE, alpha-amylase, representative bacterial and oncogenic targets were further evaluated by molecular docking and 100 ns molecular dynamics (MD) simulations, indicating overall conformational stability and persistent binding. In conclusion, these results position E. cedrorum as a valuable natural source of antioxidant and enzyme-inhibitory agents, meriting further exploration for drug development purposes.
- MakaleAçık Erişim2026Chemical Constituents and Biological Potentials of Teucrium scordium subsp. scordioides Extracts: In Vitro Experimental and In Silico Perspectives
Akgul, Bengusu Hacer; Yagi, Sakina; Cetiz, Mehmet Veysi; Saka, Enver; Zengin, Gokhan; Llorent-Martínez, Eulogio J.; Gómez-Torres, Marina; Yapici, Ismail; Gulcin, Ilhami; Yildiztugay, Evren
This study was undertaken to examine, for the first time, the antioxidant and enzyme inhibitory properties of several extracts obtained from the aerial parts of Teucrium scordium subsp. scordioides (Schreb.) Arcang (family: Lamiaceae). Among the extracts, the EtOH extract contained the highest total phenolic (89.96 mg GAE/g) and flavonoid (45.74 mg RE/g) contents. Phenylethanoid glycosides were predominant, particularly in the ethanol and aqueous extracts, and teucroside/forsythoside B and verbascoside/forsythoside A were tentatively identified as the major compounds. EtOH and 70% EtOH extracts showed comparable (p > 0.05) anti-DPPH activity (201.89 and 188.52 mg TE/g), Cu++ (562.81 and 547.88 mg TE/g), and Fe+++ (329.13 and 320.08 mg TE/g) reducing capacities. The EtOH extract showed the best antityrosinase activity (72.00 mg KAE/g). The EtOAc extract inhibited human carbonic anhydrase (CA) isoenzymes I and CAII (IC50 = 26.86 and 65.37 mu g/mL, respectively). Complementary in silico analyses of the major phenylethanoid and flavonoid glycosides supported their possible multitarget interaction patterns and identified the Forsythoside A-BChE complex as a computationally favorable model for future experimental validation. Overall, these findings indicate that T. scordium subsp. scordioides may represent a natural source of antioxidants and enzyme inhibitors for use in different health-promoting formulations.
- MakaleAçık Erişim2026Beyond the fruit: phenolic composition, cytotoxicity, antioxidant, and multi-enzyme inhibitory activity of twig and leaf extracts from four understudied Turkish Rosa species
Salehi, Hajar; Terzic, Milena; Ak, Gunes; Zengin, Gokhan; Swiatek, Lukasz; Salwa, Kinga; Yapici, Ismail; Gulcin, Ilhami; Yildiztugay, Evren; Lucini, Luigi
The phytochemical profile and multi-target bioactivity of four Turkish Rosa species, R. canina, R. hemisphaerica, R. horrida, and R. pulverulenta, were evaluated across vegetative organs (twigs and leaves) and three solvent polarities (ethyl acetate (EA), methanol (MeOH), water), in total 24 extracts. Untargeted Ultra-High-Performance Liquid Chromatography-Quadrupole Time-of-Flight Mass Spectrometry (UHPLC-QTOF-MS) metabolomics, along with total phenolic (TPC) and flavonoid (TFC) content, six antioxidant assays and inhibition of seven enzymes were determined. Twig EA extracts displayed unexpectedly high TPC (83-105 mg gallic acid equivalent (GAE) per g) and TFC (35-47 mg rutin equivalent (RE) per g), indicative of selective aglycone flavonoid enrichment. The phenolic profiles identified 337 putative compounds, of which 60.84% belonged to the flavonoid class. The semi-quantitative analysis also indicates that methanol and water extracts had higher quantities of glycosylated flavonoids and phenolic acids, while EA extracts were richer in lignans, especially R. horrida-leaf-EA (1743.25 & micro;g SE per g DW), and polyphenols. In enzyme inhibition assays, EA extracts demonstrated consistent multi-target activity: AChE inhibition (up to 2.49 mg galantamine equivalent (GALAE) per g), BChE inhibition (up to 4.44 mg GALAE per g), tyrosinase inhibition (up to 63.58 mg kojic acid equivalent (KAE) per g), alpha-amylase inhibition (up to 0.72 mmol acarbose equivalent ACAE per g), and carbonic anhydrase inhibition (CA I IC50 as low as 12.17 & micro;g mL-1). The R. hemisphaerica-twig-EA extract showed highly selective cytotoxic activity against A375 cells, with a 50% cytotoxic concentration (CC50) of 3.22 & micro;g mL-1 and an SI of 73.95, compared to VERO cells. This is the first report of carbonic anhydrase inhibition, BChE-selective activity, cytotoxicity, and comprehensive enzyme-inhibitory data for R. hemisphaerica, R. horrida, and R. pulverulenta. These findings reframe the phytopharmacological potential of Turkish Rosa species beyond their traditionally studied fruit.
- MakaleYalnız künye2025Phytochemical Profile, Antioxidant Capacity, Acetylcholinesterase, and Butyrylcholinesterase Enzyme Inhibition Properties of Myosotis amoena Boiss
Yapici, Ismail; Kayaoglu, Esma; Izol, Ebubekir; Yilmaz, Mustafa Abdullah; Behçet, Lutfi; Cakir, Oguz; Gülçin, Ilhami
Myosotis amoena Boiss. (Turkish name: Ho & scedil; boncukotu) is a perennial herbaceous plant that produces blue flowers during the spring. Phytochemicals, which are secondary metabolites distributed across plants, fungi, microorganisms, and even animal tissues, play crucial roles in health through their antioxidant and bioactive properties. Their antioxidant capacity largely arises from hydroxyl groups and aromatic ring structures that stabilize free radicals via electron delocalization. Enzyme inhibition is a therapeutic strategy in several diseases, including Alzheimer's disease (AD), where acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibitors are employed to manage symptoms. This study investigated the phytochemical composition (via LC-MS/MS), total phenolic content, antioxidant capacity, and AChE/BChE inhibitory effects of the ethanol extract of M. amoena using four in vitro methods. The CUPRAC assay demonstrated that M. amoena (1.070) exhibited higher antioxidant activity than Trolox (0.894), although its activity in FRAP, ABTS, and Fe3+ reduction assays was lower compared to standard antioxidants. The extract contained 53.03 mg GAE/g extract of total phenolics, with rosmarinic acid being the predominant compound (15.27 mg/g). Furthermore, the extract strongly inhibited AChE and BChE, with IC50 values of 3.9 and 19.8 mu g/mL, respectively. These findings highlight, for the first time, the significant bioactive potential of M. amoena as a natural source of antioxidants and cholinesterase inhibitors, supporting its prospective use in the prevention or management of neurodegenerative conditions.