Yazar "Merde, Irem Bozbey" seçeneğine göre listele

Listeleniyor 1 - 3 / 3
  • Küçük Resim Yok
    Öğe
    Development of pyridazinone derivatives linked ethyl-bridged-1,2,4-triazole for potential cancer therapy
    (Elsevier, 2026) Merde, Irem Bozbey; Aykac, Okan; Hepokur, Ceylan; Yasa, Yaren Zisa; Onel, Gulce Taskor; Turkmenoglu, Burcin
    A series of novel pyridazinone derivatives linked ethyl-bridged-1,2,4-triazole were synthesized starting from pchloroacetophenone. The chemical structures of the compounds 5(a-f) were identified by 1HNMR , 13CNMR and LC-QTOF-MS analysis. In this study, the DDPH method was used to evaluate the antioxidant properties of the compounds. The anticancer activity of the compounds was investigated by MTT method in MCF-7, MDA-MB-231 and L929 cell lines. Gene expression levels of Bcl2, Bax and Casp9 genes were compared, and stages of cell death were determined with high accuracy by flow cytometry. Since compound 5a showed promising cytotoxic effects, molecular docking study was performed to support these results and binding values against Bcl2 anti-apoptotic (PDB ID: 6QGG), Bcl-2 (PDB ID: 4IEH) and tubulin regulation (PDB ID: 1SA0) targets were calculated.
  • Küçük Resim Yok
    Öğe
    In silico investigation of the efficacy of benzopyrazine derivatives on breast cancer by VEGFR2 inhibition using ML/DL based CADD software
    (Elsevier Science Inc, 2026) Merde, Irem Bozbey; Aykac, Okan; Hepokur, Ceylan; Kabier, Muzammil; Ortaakarsu, Ahmet Bugra
    Angiogenesis is a critical pathway for cancer; The formation of new blood vessels is essential for the growth and metastasis of tumors. VEGF and its receptor VEGFR also play important roles in angiogenesis. VEGFR2 stands out as an important therapeutic target for breast cancer treatment. In this study, the interaction between benzopyrazine derivatives and VEGFR2 was evaluated using computer-based drug design (CADD) models, bioinformatics analyses and complementary computational methods. Biological activity predictions were made by developing the interaction data of 49 benzopyrazine-derived compounds in a virtual environment and by developing a QSAR model. Binding stability of proteins in newly designed structures was demonstrated with molecular dynamics simulations. ADMET predictions reveal that these tables have appropriate pharmacokinetic metabolism. Synthesizability of compounds with the best docking scores was calculated with artificial intelligence using the Retroscheme software. For compound number 46, which has the highest potential, molecular dynamics simulation data for 500 ns were calculated via the Desmond interface and its binding was interpreted. The study particularly shows that compound 46 may be an effective VEGFR2 inhibitor in the treatment of breast cancer.
  • Küçük Resim Yok
    Öğe
    Potent Antimicrobial Azoles: Synthesis, In Vitro and In Silico Study
    (Mdpi, 2024) Ozdemir, Zeynep; Zenni, Yaren Nur; Karakurt, Arzu; Sari, Suat; Sarac, Selma; Akdag, Mevluet; Merde, Irem Bozbey
    Background/Objectives: The increase in fungal infections, both systemic and invasive, is a major source of morbidity and mortality, particularly among immunocompromised people such as cancer patients and organ transplant recipients. Because of their strong therapeutic activity and excellent safety profiles, azole antifungals are currently the most extensively used systemic antifungal drugs. Antibacterial properties of various topical antifungals, such as oxiconazole, which features oxime ether functionality, were discovered, indicating an exciting prospect in antimicrobial chemotherapy. Methods: In this study, eleven new oxime ether derivatives with the azole scaffold (5a-k) were synthesized and tested for their antimicrobial effects using the microdilution method to obtain broad-spectrum hits. Results: Although the title compounds showed limited efficacy against Candida species, they proved highly effective against dermatophytes. Compounds 5c and 5h were the most potent derivatives against Trichophyton mentagrophytes and Arthroderma quadrifidum, with minimum inhibitory concentration (MIC) values lower than those of the reference drug, griseofulvin. The MIC of 5c and 5h were 0.491 mu g/mL and 0.619 mu g/mL against T. mentagrophytes (MIC of griseofulvin: 2.52 mu g/mL). The compounds were also tested against Gram-positive and Gram-negative bacteria. Briefly, 5c was the most active against Escherichia coli and Bacillus subtilis, with MIC values much better than that of ciprofloxacin (MIC of 5c = 1.56 mu g/mL and 1.23 mu g/mL, MIC of ciprofloxacin = 31.49 and 125.99 mu g/mL, respectively). Molecular docking suggested a good fit in the active site of fungal lanosterol 14 alpha-demethylase (CYP51) and bacterial FtsZ (Filamenting temperature-sensitive mutant Z) protein. Conclusions: As a result, the title compounds emerged as promising entities with broad antifungal and antibacterial effects, highlighting the utility of oxime ether function in the azole scaffold.