Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection

Permanent URI for this collectionhttps://hdl.handle.net/11147/7148

Browse

Filters

2025 - 20262

Settings

Has files: NoSubject: search.filters.subject.Molecular Docking

Search Results

Now showing 1 - 2 of 2
  • Article
    Design, Synthesis, and Evaluation of Anticancer Activities of 1,2-Diborolane Derivatives for Hepatocellular Carcinoma: an in Vitro and in Silico Study
    (Elsevier, 2026) Sahin, Yuksel; Antika, Gizem; Aktan, Cagdas; Metin, Kubilay; Ozgener, Huseyin
    Hepatocellular carcinoma (HCC) is the most prevalent form of primary liver cancer and remains a major global health challenge due to limited treatment options and poor prognosis. Boron-containing compounds have garnered attention for their diverse biological activities, including pro-apoptotic effects in various types of cancer. In this study, we synthesized a panel of novel 1,2-N-substituted-1,2-diborolane derivatives and evaluated their antiproliferative, antimigratory, and apoptotic effects on hepatocellular carcinoma cell lines, HepG2 and Hep3B. Spectroscopic analyses confirmed the structural integrity of the synthesized compounds, revealing characteristic 1H-, 11B-, and 13C-NMR shifts consistent with boron-oxygen and boron-nitrogen bonding patterns. The derivatives, particularly compounds 2, 3, and 6, demonstrated potent and selective cytotoxicity toward HCC cells, with compound 3 exhibiting the lowest IC50 value (6.75 mu M) in HepG2 cells. Their time-dependent anti-proliferative effects were further supported by colony formation assays demonstrating long-term growth suppression, while wound healing assays revealed marked inhibition of HepG2 cell migration, indicating the compound's anti-metastatic potential. Our results demonstrate that the compound significantly induces apoptosis, modulates the expression of key apoptotic genes (Bax, Bcl-2, and caspase-3). In silico molecular docking further confirmed strong binding affinity to the anti-apoptotic Bcl-2 protein, supporting the proposed mechanism of action. These findings highlight the compound as a promising candidate for further preclinical evaluation in liver cancer therapy.
  • Article
    Hydrothermal Synthesis of Zeolite T From Bentonite Clay: Catalytic Applications and Molecular Docking Analysis
    (National Information & Documentation Centre-NIDOC, 2025) Taib, H.; Lefrada, L.; Belfennache, D.; Belghit, M. Y.; Benbouzid, M.; Yilmaz, S.; A.Ali, Mohamed
    Zeolites are essential materials in modern industries due to their uses as cation exchangers, selective adsorbents, and catalysts. In this study,we report novel procedures for producing zeolite T, which is distinguished by its round crystals that closely resemble Saharan flowers. An investigation was conducted on the hydrothermal synthesis of T zeolite in alkaline aqueous solutions without templates. Zeolite T crystals were synthesized via hydrothermal methods with clay-based aluminosilicate gel containing 1Al2O3, 25SiO2, 6.5Na2O, 2.25K2O, and 350 H2O. Zeolite crystals were formed at a temperature of 130 degrees C, with crystallization durations of 3 and 5 days, respectively, using processed natural bentonite clay as the starting material. A range of analytical methods, such as XRD, FTIR, Raman, SEM, ATD-EDX, BET, ATG, and NH3-TPD, were used to observe the crystallization stages of zeolite T grains.During the synthesis of Zeolite T, samples were collected at various intervals, with the samples taken after three and five days of reaction being particularly noteworthy. The T1 zeolite is identified as a mixture of T2 zeolite and other impurities present in the reaction medium, indicating that T1 zeolite serves as a precursor phase to T2 zeolite (T1 is a germination phase). The analysis revealed that a treatment temperature of 130 degrees C for 5 days is optimal. The nucleation of zeolite T from treated bentonite commenced after 3 days. The results indicate that zeolite T2, composed of uniform crystalline grains formed over 5 days, yields a mesoporous structure with a size of 1.35 mu m and a molar ratio of 1.78 between molar quantities of silica and aluminum of this zeolite (T Zeolite). An analysis of the BET (surface area) revealed a value of 95.75 m2g-1, accompanied by a pore volume of 0.010 cm3g-1. Moreover, the examination of TPD-NH3 desorption revealed a restricted occurrence of the acidic site of Br & oslash;nsted, while a significant number of acidic sites of Lewis were detected. The obtained crystalline zeolite T was examined for its ability to catalyze the Hantzsch reaction. In addition, T2 zeolite prepared was used as a catalyst in the synthesis of the 1,1'-(4-(5-bromo-2-thiophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-diyl)bis(ethan-1-one) (BTDDB) due to the acidity sites (Lewis and Br & oslash;nsted acid) in the structure of the zeolite. The result of the reaction has shown a good percentage in the synthetic of BTDDB The results of FTIR, UV, 13C NMR, and 1H NMR spectrum analyses revealed that the structure of the 1,4-dihydropyridine compound was well-defined, and the use of molecular docking and density functional theory (DFT) analysis revealed better performance in the inhibition of the macromolecular targets aminodeoxyfutalosine nucleosidase and DNA gyrase subunit B.