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    Electrochemical behavior and voltammetric determination of some nitro-substituted benzamide compounds
    (Tubitak Scientific & Technological Research Council Turkey, 2018) Saglam, Ozlem; Comert Onder, Ferah; Gungor, Tugba; Ay, Mehmet; Dilgin, Yusuf
    Voltammetric behaviors of six nitro-substituted benzamides, which are potential prodrug candidates for nitroreductase-based cancer therapy, were investigated using cyclic voltammetry (CV) and differential pulse voltammetry (DPV). The electrochemical behavior of aromatic nitro (ArNO2) compounds by CV indicates that compounds involve various reduction/oxidation steps including the formation of aromatic nitro radical, nitroso, hydroxylamine, and amine groups. Applicability of the voltammetric determination of these prodrug candidates was studied by recording their DPVs, carried out in mixed media (Britton Robinson buffer solution + DMF) at various pH values on a pencil graphite electrode (PGE). Results show that the PGE can offer a disposable, low-cost, and sensitive electrochemical determination method for identifying nitro benzamide compounds. Under the experimental conditions, the PGE had a linear response range from 0.5 to 100 mu M 4-nitro- N-(2-nitrophenyl)benzamide (compound 2). This voltammetric procedure indicates that nitro-substituted benzamide drugs can be successfully determined in pharmaceutical samples.
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    Novel Dibenzoazepine-Substituted Triazole Hybrids as Cholinesterase and Carbonic Anhydrase Inhibitors and Anticancer Agents: Synthesis, Characterization, Biological Evaluation, and In Silico Studies
    (Amer Chemical Soc, 2024) Erdogan, Musa; Onder, Alper; Demir, Yeliz; Comert Onder, Ferah
    The new dibenzoazepine-substituted triazole hybrids (12-20) were designed by molecular hybridization approach and synthesized utilizing the Cu(I)-catalyzed click reaction. The hybrid structures (12-20) were obtained in high yields (74-98%) with a simple two-step synthesis strategy and fully characterized. These compounds were assessed for their influence on various metabolic enzymes including human carbonic anhydrase isoenzymes (hCA I and hCA II), acetylcholinesterase (AChE), and butyrylcholinesterase (BChE). The Ki values for the compounds concerning hCA I, hCA II, AChE, and BChE enzymes were in the ranges 29.94-121.69, 17.72-89.42, 14.09-44.68, and 1.15-48.82 nM, respectively. Compound 13 was 49.70-fold more active than tacrine (standard drug) for BChE and 5.49-fold for AChE. Compound 14 was 4.16-fold more active than acetazolamide (standard drug) for hCA I and 5.79-fold for hCA II. The cytotoxic effects of the synthesized click products were investigated on human triple-negative breast cancer cell lines. The IC50 values of the most effective compounds were calculated between 12.51 +/- 1.92 and 18.07 +/- 2.14 mu M in MDA-MB-231 and BT-549 cells. Molecular docking and ADME predictions were performed. Then, in vitro effective compounds were analyzed by molecular dynamics (MD) simulation and MM/GBSA calculation. Consequently, click products showed good cytotoxicity and inhibition potential on colony formation in cancer cells.
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    Recent developments in natural bioactive peptides: Anticancer potential and structure–activity relationships
    (Elsevier B.V., 2022) Comert Onder, Ferah; Ay, Mehmet
    Most of the drugs used in medicine have been obtained from natural products or their synthetic derivatives. Bioactive peptides are an important group of natural product sources isolated from marine organisms, plants, animals, and microorganisms. Bioactive peptides have been investigated to promote health because of their high tissue affinity, specificity, and efficiency. Therefore, they possess a key role in cancer, including early diagnosis, prognostic predictors, and treatment. Anticancer effects of peptides have been widely investigated and shown to have many advantages as peptide-based drugs. Many naturally occurring peptides such as plitidepsin, dolastatin 10, didemnin B, and kahalalide F are used in clinical trials for the treatment of various cancers. The structure-activity relationship of these peptides can contribute to the design and development of peptide-based drugs. The aim of this chapter is to review the recent developments in bioactive peptides and their role in cancer therapy. © 2022 Elsevier B.V.
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    Synthesis, anticancer activity and molecular modeling study of novel substituted triazole linked tetrafluoronaphthalene hybrid derivatives
    (Taylor & Francis Inc, 2024) Erdogan, Musa; Comert Onder, Ferah
    To create some novel anticancer molecules, a library of novel series of various triazoles linked to the hydroxyl group of 5,6,7,8-tetrafluoronaphthalen-1-ol (3) was designed and synthesized via CuAAC reaction 'Click Chemistry' of tetrafluoronaphthalene based terminal alkyne with substituted organic azides. The structural characterizations of the targeted Click products 9-18 were confirmed by FTIR, H-1 NMR, F-19 NMR, C-13 NMR and HRMS spectroscopy. Synthesized compounds were tested in two triple negative breast cancer (TNBC) cell lines to understand their anticancer potentials. According to our findings, compounds 14 and 13 showed high cytotoxicity in BT549 cells at 20 mu M and 30 mu M, respectively. Moreover, these compounds blocked the migration of BT549 cells. In the MDA-MB-231 cell line, compound 18 exhibited high cytotoxicity and can block cell migration for 24 h. Molecular docking study with synthesized novel compounds was performed by Glide/SP method against SphK1 drug target. Furthermore, molecular dynamics (MD) simulation was carried out for the compounds 12-14 and 18. The compounds 13 and 14 may be potential inhibitor candidates in place of a reference inhibitor. A pharmacophore model was generated with the most potent compound 14, and the approved drugs were screened using the modules of Discovery Studio to find similar drugs. Consequently, this comprehensive study encompassing design, synthesis, in vitro and in silico analyses were correlated with the structure-activity relationship between compounds. The findings have the potential to unveil promising drug candidates for future studies.