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    Efficient synthesis and molecular docking studies of new pyrimidine-chromeno hybrid derivatives as potential antiproliferative agents
    (26 May 2021.) Yavuz, Sevtap Çağlar; Akkoç, Senem; Tüzün, Burak; Şahin, Onur; Saripinar, Emin
    Various novel heterocyclic compounds containing pyrimidine nuclei 5H-chromeno[4,3-d]pyrimidine (4a–c, e–h, l–r, t) and pyrimidine-5-yl-(2- hydroxyphenyl)methanone (5a, c, d, f–k, m–o, r, s, u) were synthesized from the reaction of guanylhydrazones (2a–u) and 3-formylchromone (3). These compounds were tested against human liver hepatocellular carcinoma cell line (HepG2) and human breast adenocarcinoma cell line (MDA-MB-231) using the MTT assay method. Furthermore, molecular docking calculations were performed to compare the biological activities of various novel heterocyclic compounds against cancer proteins. In these calculations, the protein used are crystal structure of the BRCT repeat region from the breast cancer associated protein, 1JNX, crystal structure of VEGFR kinase (liver cancer) protein, 3WZE, and crystal structure of an allosteric Eya2 phosphates inhibitor (lung cancer) protein, 5ZMA, respectively. After molecular docking calculations, absorption, distribution, metabolism, and excretion/toxicity analysis was performed to examine the properties of various novel heterocyclic compounds for their future use as drugs.
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    Investigation of structural, electronical and in vitro cytotoxic activity properties of some heterocyclic compounds
    (19 July 2021) Akkoç, Senem; Tüzün, Burak; Özalp, Ayhan; Kökbudak, Zülbiye
    A series of heterocyclic compounds ( 15 ) were synthesized, characterized and tested towards two human cancer cell lines for learning their in vitro antiproliferative activities. Compound 3 demonstrated the most promising activity in breast cancer cell line with a half maximal inhibitory concentration (IC 50 ) value of 23.73 μM compared to other compounds ( 1, 2, 4, 5 ). Cytotoxic activity studies revealed that compounds 24 did not have antiproliferative activity towards liver cancer cell line. Computational methods were used to determine various quantum chemical parameters in order to identify correlations with the measured biological activity, which can assist in the molecular modeling of new heterocyclic systems. The biological activities of heterocyclic molecules against cancer cell proteins that are the crystal structure of the BRCT repeat region from the breast cancer-associated protein, ID: 1JNX, crystal structure of VEGFR kinase (liver cancer) protein, ID: 3WZE, and crystal structure of an allosteric Eya2 phosphatase inhibitor (lung cancer) protein, ID: 5ZMA, were compared. Finally, ADME/T analysis was performed for heterocyclic molecules and their future possibilities as a drug were investigated.