Yazar "Al-Farraj, Saleh" seçeneğine göre listele

Listeleniyor 1 - 3 / 3
  • Küçük Resim
    Öğe
    Assessing the chemical profile and biological potentials of Tamarix smyrnensis flower extracts using different solvents by in vitro, in silico, and network methodologies
    (Public Library of Science, 2025) Aytar, Erdi Can; Torunoğlu, Emine İncilay; Gümrükçüoğlu, Abidin; Al-Farraj, Saleh; Durmaz, Alper; Sillanpää, Mika
    This study evaluated the antioxidant properties, phytochemical content, and protein interactions of Tamarix smyrnensis flower extracts prepared with different solvents (methanol, ethanol, ethyl acetate). The antioxidant activities were assessed using the DPPH, metal chelation, and CUPRAC assays. Ethanol extracts exhibited the strongest radical scavenging activity (IC₅₀=25.15 µg/mL), while methanol extracts showed superior metal chelation (49.84mg/mL) and reducing power (IC₅₀=35.95 µg/mL). HPLC analysis identified key bioactive compounds, with p-coumaric acid, catechin, and gallic acid being the most abundant phenolics and flavonoids across the extracts. Methanol extracts were rich in 4-hydroxybenzoic acid (2253.9mg/L) and catechin (6974.4mg/L). Molecular interaction predictions using the STITCH database revealed that phenolic compounds such as 4-hydroxybenzoic acid, catechin, and p-coumaric acid have significant interactions with proteins involved in antioxidant defence, including COQ2 and HMOX1. STRING-based protein–protein interaction (PPI) analysis further highlighted a network of proteins involved in mitochondrial function and oxidative stress response, suggesting that T. smyrnensis phenolics could modulate these pathways. Molecular docking studies confirmed that chlorogenic acid and catechin showed strong binding affinities with the antioxidant-related protein PTGS2, indicating their potential as therapeutic agents. The findings emphasise the significant antioxidant potential of T. smyrnensis flower extracts, driven by their rich phytochemical content and promising bioactivity, offering a foundation for future therapeutic applications targeting oxidative stress-related diseases.
  • Küçük Resim
    Öğe
    Immunomodulatory and skin-compatible effects of Amaranthus retroflexus volatile compounds: An in-silico network and pathway-based approach
    (KEAI PUBLISHING LTD, 2025) Aytar, Erdi Can; Gümrükçüoğlu, Abidin; Torunoğlu, Emine İncilay; Al-Farraj, Saleh; Sillanpää, Mika
    Background: This study investigated the phytochemical profile, in silico skin sensitization, cosmetic toxicity, and endocrine-disrupting potential of compounds from Amaranthus retroflexus identified through GC-MS analysis. Methods: Volatile constituents were identified using gas chromatography-mass spectrometry (GC-MS) analysis. The safety profiles of the major compounds were evaluated through in silico toxicity prediction models, including keratinosens, local lymph node assay (LLNA) and human cell line activation test (h-CLAT), along with molecular docking analysis to assess their endocrine-disrupting potential. Results: A total of 39 distinct compounds were identified, with a predominant presence of unsaturated fatty acid methyl esters, including 9,12-octadecenoic acid, methyl ester (47.275 %) and 9-octadecenoic acid, methyl ester (22.790 %). Other notable compounds included methyl stearate (3.063 %), Squalene (9.687 %), and various alkanes. In silico skin sensitization analysis demonstrated that all five key compounds, including hexadecenoic acid methyl ester, methyl stearate, and squalene, fell within the applicability domain of the predictive models. High predictive confidence was observed in both the KeratinoSens and LLNA models, whereas the h-CLAT model exhibited lower predictive reliability. Cosmetic toxicity predictions revealed moderate to high risks for skin and eye irritation, particularly with Squalene, but the compounds were considered safe regarding systemic toxicity and photo-related effects. Furthermore, endocrine-disrupting potential was evaluated via in silico binding affinity analysis, which revealed minimal interaction with nuclear receptors. Conclusion: These findings highlight the potential of the plant extract for dermatological applications, while emphasizing the need for further evaluation of its safety in topical use.
  • Küçük Resim
    Öğe
    Molecular docking analyses on the chemical profile and antioxidant potential of Cakile maritima using GC–MS and HPLC
    (Nature Research, 2025) Aytar, Erdi Can; İncilay Torunoglu, Emine; Gümrükçüoğlu, Abidin; Durmaz, Alper; Al-Farraj, Saleh; Sillanpää, Mika
    This study investigates the phytochemical composition, antioxidant activity, and potential biological applications of the methanol extract obtained from the above ground of Cakile maritima. Antioxidant analyses revealed DPPH IC₅₀ = 642.52 ± 29.68 mg/mL, FRAP radical scavenging activity = 1093.89 ± 17.68 mg/mL, and ferrous ion chelation activity IC₅₀ = 68.51 ± 1.53 mg/mL. The total phenolic and flavonoid contents were determined as 32.23 ± 1.97 mg GAE/g and 32.02 ± 5.64 mg QE/g, respectively. GC–MS analysis identified significant compounds such as 1H-imidazole, 4,5-dimethyl (9.94%) and dianhydromannitol (8.84%), highlighting their antioxidant and biomedical potential. Phenolic profiling was performed using HPLC, revealing dominant compounds such as gallic acid (407.93 mg/L) and pyrogallol (579.9 mg/L), while rutin (219.6 mg/L) emerged as the most abundant flavonoid. Molecular docking studies indicated that rutin is the strongest inhibitor of the target protein (ΔG = -9.1 kcal/mol, Ki = 0.00467 μM), supported by its strong binding interactions. Acute toxicity evaluations revealed low to moderate toxicity for most compounds, with dianhydromannitol showing higher toxicity (LD₅₀ = 8 mg/kg). Cytotoxicity predictions demonstrated significant antitumor potential of compounds such as pyridine, dianhydromannitol, and 1H-imidazole, 4,5-dimethyl against various cancer cell lines, including brain gliomas and colon adenocarcinomas. These findings highlight the rich chemical diversity and promising therapeutic potential of C. maritima extract.