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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 Erişim2025Scopus SJRQ2Chemical Characterization, Antioxidant and Enzyme-Inhibitory Activities of Different Extracts from Three Phlomis Species
Yagi, Sakina; Zengin, Gokhan; Cetiz, Mehmet Veysi; Cziáky, Zoltán; Jeko, József; Bahşi, Muammer; Çakılcıoğlu, Uğur; Turumtay, Halbay; Aktumsek, Abdurrahman
Phlomis species (family Lamiaceae) are highly valued as food and herbal medicine. The present study is designed to investigate the chemical composition and antioxidant and enzyme inhibitory activities of extracts from P. fruticosa, P. herba-venti, and P. kurdica aerial parts. Different classes of metabolites, including phenolic acids, phenylethanoids, flavonoids, iridoids, organic acids, terpenes, and fatty acids, are identified in the three species, with methanol as the best solvent to recover bioactive compounds from the three species in addition to ethyl acetate for P. kurdica. Around 70% methanol extract of P. herba-venti exerts the best radical scavenging and ions-reducing properties, while its methanol extract exhibits the highest acetylcholinesterase inhibitory activity. The ethyl acetate extract of P. fruticosa displays the best chelating power, and its other polar extracts have the highest total antioxidant activity. Furthermore, molecular docking and molecular dynamics simulations have underscored the therapeutic potential of bioactive compounds, including isoverbascoside, samioside, forsythoside B, and hattushoside. In conclusion, the study indicates that these three Phlomis species are a rich source of bioactive molecules with possible therapeutic applications, and the selection of appropriate extraction solvents is crucial for the targeted biological activity.
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İncele - MakaleAçık Erişim2024Scopus SJRQ2Combining chemical profiles and biological abilities of different extracts from Tanacetum nitens (Boiss. & Noë) Grierson using network pharmacology
Dall'Acqua, Stefano; Yagi, Sakina; Sut, Stefania; Uba, Abdullahi Ibrahim; Ponniya, Sathish Kumar M.; Koyuncu, Ismail; Toprak, Kenan; Balos, Mehmet Maruf; Kaplan, Alevcan; Çakılcıoğlu, Uğur
Tanacetum nitens (Boiss. & Noë) Grierson is an aromatic perennial herb used in Turkish traditional medicine to treat headache, fever, and skin diseases. This study aimed to investigate the chemical composition, antioxidant, enzyme inhibition, and cytotoxic properties of T. nitens aerial parts. Organic solvent extracts were prepared by sequential maceration in hexane, dichloromethane, ethyl acetate, and methanol while aqueous extracts were obtained by maceration or infusion. Nuclear magnetic resonance (NMR) and LC-DAD-MS analysis allowed the identification and quantification of different phytoconstituents including parthenolide, tanacetol B, tatridin B, quinic acid derivatives, β-sitosterol, and glycoside derivatives of quercetin and luteolin. The type and amount of these phytochemicals recovered by each solvent were variable and significant enough to impact the biological activities of the plant. Methanolic and aqueous extracts displayed the highest scavenging and ions-reducing properties while the dichloromethane and ethyl acetate extracts exerted the best total antioxidant activity and metal chelating power. Results of enzyme inhibition activity showed that the hexane, ethyl acetate, and dichloromethane extracts had comparable anti-acetylcholinesterase activity and the latter extract revealed the highest anti-butyrylcholinesterase activity. The best α-amylase and α-glucosidase inhibition activities were obtained from the hexane extract. The dichloromethane and ethyl acetate extracts exhibited the highest cytotoxic effect against the prostate carcinoma DU-145 cells. In conclusion, these findings indicated that T. nitens can be a promising source of biomolecules with potential therapeutic applications.
AtıfScopus7OpenAlex7İncele - MakaleAçık Erişim2024Scopus SJRQ1Exploring Chemical Composition, Antioxidant, Enzyme Inhibitory and Cytotoxic Properties of Glaucium acutidentatum Hausskn. & Bornm. from Turkey Flora: A Novel Source of Bioactive Agents to Design Functional Applications
Yagi, Sakina; Zengin, Gokhan; Uba, Abdullahi Ibrahim; Maciejewska-Turska, Magdalena; Sieniawska, Elwira; Świątek, Łukasz; Rajtar, Barbara; Bahşi, Muammer; Guler, Osman; Dall’Acqua, Stefano
The present study was performed to determine the chemical constituents, cytotoxicity, antioxidant and enzyme inhibition activities of the aerial parts of Glaucium acutidentatum Hausskn. and Bornm. (family Papaveraceae). Methanolic and aqueous extracts were prepared by maceration, homogenizer-assisted extraction (HAE) and infusion. Results showed that the highest total phenolic and flavonoids contents were obtained from the methanol extracts obtained by HAE (53.22 ± 0.10 mg GAE/g) and maceration (30.28 ± 0.51 mg RE/g), respectively. The aporphine, beznyltetrahydroisoquinoline, and protopine types of Glaucium alkaloids have been tentatively identified. Among them, glaucine was identified in all extracts. Flavonoids, phenolic acids, coumarins, organic acids and fatty acids were also detected. Methanolic extract obtained using the HAE method displayed the highest anti-DPPH (41.42 ± 0.62 mg TE/g), total antioxidant (1.20 ± 0.17 mmol TE/g), Cu2+ (113.55 ± 6.44 mg TE/g), and Fe3+ (74.52 ± 4.74 mg TE/g) reducing properties. The aqueous extracts obtained by infusion and HAE methods exerted the best anti-ABTS (103.59 ± 1.49 mg TE/g) and chelating (19.81 ± 0.05 mg EDTAE/g) activities, respectively. Methanolic extract from HAE recorded the highest acetylcholinesterase (2.55 ± 0.10 mg GALAE/g) and α-amylase (0.51 ± 0.02 mmol ACAE/g) inhibition activities, while that obtained by maceration showed the best butyrylcholinesterase (3.76 ± 0.31 mg GALAE/g) inhibition activity. Both extracts revealed the best tyrosinase inhibitory activity (25.15 ± 1.00 and 26.79 ± 2.36 mg KAE/g, p ≥ 0.05). G. acutidentatum maceration-derived aqueous extract showed selective anticancer activity against cells originating from human hypopharyngeal carcinoma. In conclusion, these findings indicated that G. acutidentatum is a promising source of alkaloids and phenolic compounds for variable pharmaceutical formulations.
AtıfScopus13OpenAlex13İncele - MakaleYalnız künye2024Scopus SJRQ3Analyzing the Chemical Constituents and In Vitro Biological Effects of Extracts Artemisia absinthium L. Extracts Obtained Using Different Methodologies and Solvents
Yagi, Sakina; Zengin, Gokhan; Ibrahime Sinan, Kouadio; Yavuz Paksoy, Mehmet; Cziáky, Zoltán; Jekő, József; Dall'Acqua, Stefano
The present study aimed to investigate the chemical constituents of different extracts from aerial parts of A. absinthium and to evaluate their antioxidant and enzyme inhibition activity. Extracts were prepared by maceration, infusion or Soxhlet techniques. Results showed that the highest total phenolic and flavonoids contents was recorded respectively from the hexane extract prepared by maceration and ethyl acetate extract obtained by Soxhlet method. The characteristic compounds of Artemisia species artemetin, casticin, sesartemin and yangambin in addition to coumarins were identified in all extracts. Aqueous extract obtained by infusion exerted the highest radical scavenging and ions reducing properties while that prepared by maceration displayed the highest chelating power. Methanol extracts obtained by the two methods of extraction exerted the highest anti-Tyr activity while that obtained by maceration showed the best α-glucosidase inhibition activity. These findings indicated that A. absinthium is a rich source of bioactive molecules with possible therapeutic applications.
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