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  • Küçük Resim
    Öğe
    Benzotriazole-oxadiazole hybrid compounds: Synthesis, anticancer activity, molecular docking and ADME profiling studies
    (Elsevier B.V., 2022) Mermer, Arif; Bülbül, Muhammet Volkan; Kalender, Semiha Mervenur; Keskin, İlknur; Tüzün, Burak; Eyüpoğlu, Ozan Emre
    Herein the designed novel benzotriazole-oxadiazole hybrid compounds were synthesized using both conventional method and ultrasound sonication (US) as an environmentally friendly method. It was observed that the US method provided an increase in reaction yields by reducing the reaction time approximately 3-fold. The synthesized compounds were investigated against PANC-1 cell line. All obtained compounds were characterized by FT-IR, 1H NMR, 13C NMR and MS spectroscopic techniques. The compounds 4b and 4d exhibited very promising anticancer activity results with IC50 values of 117.5 ± 0.084 ?M and 87.82 ± 4.319 ?M, respectively. Further, molecular docking studies to suggest how the synthesized compounds interact with the kinase domain of human DDR1 in complex of pancreatic Cancer proteins (PDB ID: 6HP9), and the crystal structure of PDEd of pancreatic Cancer proteins (PDB ID: 5E80). It was concluded from the docking studies that the compound 4d demonstrated the highest binding score values for active site of both proteins. Afterwards, ADME calculations were performed to examine the drug properties of benzotriazole-oxadiazole hybrid compounds.
  • Küçük Resim Yok
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    Investigation, design and synthesis of new anticancer agents with anticancer effect potential on MCF-7 breast cancer cells by machine learning method
    (Ondokuz Mayıs University, 2022) Keskin, Suat Utku; Bülbül, Volkan; Kalender, Mervenur; Özyaman, Sümeyye; Mermer, Arif
    Cancer is one of the diseases with a high mortality rate, which occurs when cells multiply uncontrollably, acquire an invasive character and metastasize. Breast cancer is one of the cancer types with an increasing incidence worldwide. Chemotherapy is a method used in the treatment of cancer diseases, and the chemotherapeutic drugs used inhibit the growth and proliferation of cancer cells due to their cytotoxic properties. Today, machine learning techniques offer significant advantages by helping several steps of the drug discovery process, reducing the time spent in the laboratory, the use of consumables and chemical materials, and the maximum time predicted for the discovery of a drug with traditional methods. In our study, it was aimed to determine the 3 Schiff base derivatives with the most active cytotoxic effect on breast cancer cells from the large data set using machine learning. In our study, 7 Schiff base derivatives were determined from a large data set containing 98 compounds, and the 3 most active compounds with cytotoxic properties on breast cancer cells and their IC50 values were determined by machine learning method. In the future, it is thought that compound 1 can be used as an alternative to pharmacological applications to be used in preclinical studies as a therapeutic agent, supported by in vitro and in vivo applications, in order to be used in cancer treatments.
  • Küçük Resim
    Öğe
    Mtor pathway inhibition, anticancer activity and in silico calculations of novel hydrazone derivatives in two- and three-dimensional cultured type 1 endometrial cancer cells
    (2024) Bülbül, Muhammet Volkan; Mermer, Arif; Kolbaşı, Bircan; Kocabaş, Fatih; Kalender, Semiha Mervenur; Kireçtepe Aydın, Kıymet Aslı; Keskin, İlknur
    Background: Endometrial cancer remains a significant health concern, with type 1 endometrial cancer characterized by aberrant expression of estrogen-dependent and mTOR pathway proteins. In this study, we evaluated the effects of two novel hydrazone derivatives against the Ishikawa cell line, a model for endometrial cancer. Methods: Two novel hydrazone derivatives, MVB1 and MVB2, were synthesized and characterized. The anticancer activity of the compounds in both two- and three-dimensional cultured Ishikawa cells was evaluated by MTT assay. The interaction of the compounds with proteins in the PI3K/AKT/mTOR pathway was evaluated by molecular docking studies and in vitro western blot analyses were performed. Additionally, ADME/T calculations were performed to evaluate the drug-like properties of the compounds. Results: MVB1 and MVB2 showed promising anticancer activity with IC50 values of 8.3 ± 0.5 µM and 9.0 ± 1.2 µM in 2D cultures, respectively, and 49.9 ± 2 µM and 20.6 ± 1.9 µM in 3D cultures, respectively. Molecular docking studies revealed significant interactions between these compounds and key proteins in the PI3K/AKT/mTOR pathway, with MVB1 exhibiting the highest mean binding score (−10.5 kcal/mol) among PI3K, AKT1, and mTOR proteins. In vitro studies confirmed that MVB1 effectively suppressed PI3K protein expression in both 2D and 3D cultures (p ≤ 0.0001). Conclusions: The findings suggest that MVB1 and MVB2, especially MVB1, are promising candidates for further development as potential therapeutics for endometrial cancer by targeting the PI3K/AKT/mTOR pathway.