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    New synthesis of novel 1,2-dihydrofuro[3,4-d]pyrimidines
    (Pergamon-Elsevier Science Ltd, 2017) Yilmaz, Aysen Suekinci; Kacan, Mesut
    We describe the synthesis of a novel class of compounds, 1,2-dihydrofuro[3,4-d]pyrimidines (15, 16, 18, 20) starting from dimethyl furan-3,4-dicarboxylate 6. Synthesis of these compounds consist of two basic parts: Formation of 4-(2-azido-2-oxoethyl)furan-3-carbonyl azide 11 by eight organic reactions and formation of final products by intramolecular cyclization after two selective Curtius rearrangements of acyl azides 11. (C) 2017 Elsevier Ltd. All rights reserved.
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    Novel N-benzyl-2-oxo-1,2-dihydrofuro [3,4-d]pyrimidine-3 (4H)-carboxamide as anticancer agent: Synthesis, drug-likeness, ADMET profile, DFT and molecular modelling against EGFR target
    (Cell Press, 2023) Yilmaz, Aysen Suekinci; Ulucam, Guhergul
    A novel compound N-benzyl-2-oxo-1,2-dihydrofuro [3,4-d]pyrimidine-3(4H)-carboxamide (DHFP) was synthesized by addition, rearrangement, and intramolecular cyclization reactions. The three-dimensional geometry of DHFP has been determined by density functional theory calculations in the gas phase. Thus, the geometrical properties of DHFP such as the bond lengths, bond angles, and dihedral bond angles have been determined in the optimized molecular configuration. Also, the HOMO-LUMO energies were calculated. The charge distribution of the DHFP has been calculated by Natural Population Analysis (NPA) approach. NMR and FTIR spectra were calculated and compared with their experimental corresponding to confirm the synthesis of the DHFP. The anticancer activities of the DHFP were also determined on human colon cancer (HT29) and prostate cancer (DU145) cell lines. Molecular docking studies of the DHFP with EGFR tyrosine kinase, which is responsible for cancer cell proliferation and growth, were performed and it was observed that docking interaction took place. The DHFP has the potential to be a drug, as it is determined that DHFP obeys Lipinski's five rules, can cross the blood-brain barrier, and can be rapidly absorbed from the gastrointestinal wall.
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    Schiff-base ligands containing phenanthroline terminals: Synthesis, characterization, biological activities and molecular docking study
    (Pergamon-Elsevier Science Ltd, 2022) Ulucam, Guherguel; Bagci, Ufuk; Yilmaz, Aysen Suekinci; Yenturk, Busra
    Three new phenanthroline-derived ligands were synthesized by the Schiff base condensation method. The first ligand was the result of 1,10-phenanthroline-2-carboxyaldehyde reaction with 1,4-diaminobutane (L1). The other ligands were obtained 1,6-diaminohexane (L2) and 1,8-diaminooctane (L3) with the phenanthroline aldehyde in separate reactions. The structures of all ligands were elucidated using spectral techniques such as FT-IR, C-13 NMR, H-1 NMR and LC ESI/MS. The geometric properties of ligands such as bond lengths, bond angles, dihedral angles, electronic properties, HOMO and LUMO energies were calculated by using the Gaussian 09w programme. Ligands were optimized with B3LYP and 6-311++G(2d,p) basis set and NMR and FT-IR spectra were calculated. Experimental and theoretical spectrum data were compared. All of the ligands showed anti-bacterial activity against Staphylococcus aureus ATCC 25923 and Bacillus cereus ATCC 11778. The anticancer activities of the ligands were also determined against human breast cancer (MCF7) and prostate cancer (DU145) cell lines. In addition, which conformation of the ligands was determined by the theoretical calculations. Docking studies of ligands with bovine serum albumin (BSA) were performed using Autock Tools 1.5.6 programme.
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    Synthesis of 1,2-Dihydrofuro[3,4-d]pyrimidine Derivatives as Potential VEGFR-2 Inhibitors, and Proposed Mechanism for the 5,6-Dihydro-4H-furo[3,4-c]pyrrol-4-one
    (Wiley-V C H Verlag Gmbh, 2023) Yilmaz, Aysen Suekinci; Kacan, Mesut
    The fourteen novel 1,2-dihydrofuro[3,4-d]pyrimidine compounds were synthesized from 4-(2-azido-2-oxoethyl)furan-3-carbonyl azide, by the two selected Curtius rearrangement, nucleophilic addition, and intramolecular cyclization reactions. Molecular docking studies of these compounds were performed with vascular endothelial growth factors receptor-2 (VEGFR-2) tyrosine kinase (PDB ID:3WZE). Cytotoxicity studies against human prostate cancer cells (DU145), revealed that compound 8 e has cytotoxic potential. Additionally, in-silico ADME studies appeared that most of the synthesized compounds obeyed Lipinski's rule. Also, the mechanism for 5,6-dihydro-4H-furo[3,4-c]pyrrol-4-one, which occurs in the reaction of isocyanate 2 with thiols, was proposed. The azide group acts as the leaving group in this reaction.