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    Efficient synthesis and molecular docking studies of new pyrimidine-chromeno hybrid derivatives as potential antiproliferative agents
    (Taylor & Francis Inc, 2021) Yavuz, Sevtap Caglar; Akkoc, Senem; Tuzun, Burak; Sahin, 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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    Öğe
    Synthesis, Characterization, Biological Activity and Molecular Modeling Studies of Novel Aminoguanidine Derivatives
    (Wiley-V C H Verlag Gmbh, 2022) Dogan, Nuriye; Yavuz, Sevtap Caglar; Sahin, Kader; Orhan, Muge Didem; Muhammed, Huseyin Kekec; Calis, Seyma; Kup, Fatma Ozturk
    In recent years, various compounds including the aminoguanidine scaffold have been reported to exhibit diverse biological activities. In the current study, 16 compounds that include guanylhydrazone (aminoguanidine) moiety (3 a-3 p) were synthesized and characterized through the spectrum data, including H-1-NMR, C-13-NMR, and FT-IR. Furthermore, the proposed structure of 3 a was resolved by single-crystal X-ray diffractometer. The prepared compounds were then tested for their different in vitro biological activities including antitumor activities against several types of cancer cell lines (A549, MCF-7, and U87-MG). Results showed that among the studied compounds especially 3 i, 3 n, and 3 p showed promising antiproliferative effect and they may be considered as good candidates for further in vitro and/or in vivo animal model studies. All the 16 derivatives synthesized in this study were also screened for their antimicrobial, antioxidant activity and DNA cleavage properties. Furthermore, multidimensional molecular modeling approaches were conducted for better understanding of their biological activities in atomic level.