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    An efficient method for the azocino[4,3-b]indole framework of strychnos alkaloids: OFT investigations on the electronic and spectroscopic properties
    (Scientific Publ-India, 2019) Uludağ, Nesimi; Serdaroğlu, Goncagül; Çolak, Naki
    Tetracyclic 1,5-methanoazocino[4,3-b]indole (2) was achieved via a new synthetic approach for the synthesis of related strychnos alkaloids. These products embody the ABCD-ring system associated with the title alkaloids, as well as a one-pot construction of the ABCD ring system using tetrachloro-1,4-benzoquinone and tetrafluoro-1,4-benzoquinone, were involved as key steps. Also, the DFT-based quantum chemical calculations have been performed to evaluate the structural, electronic, and spectroscopic properties of the compound. PES (potential energy surface) scan revealed three stable conformers of the compound. The calculated FT-IR and NMR spectral data were compared with the corresponding observed values for the most stable conformer of the compound. Frontier Molecular Orbital analysis has revealed the chemical reactivity tendency and sites of the compound.
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    Facile synthesis of the azocino[4,3-b]indole framework of strychnopivotine and other Strychnos alkaloids
    (Springer, 2016) Uludağ, Nesimi; Yılmaz, Recep; Asutay, Oktay; Çolak, Naki
    A new synthetic route to the 1,5-methanoazocino[4,3-b]indole is described. The aim of the present study is to provide a tetracyclic skeleton for the synthesis of pentacyclic Strychnos alkaloids (tubifolidine and strychnopivotine). Starting from a carbazole derivative, the ring closure was achieved by an intramolecular aldol reaction. The final product was obtained in 45% in the overall yield over 7 steps.
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    Nitrobenzamido substitution on thiophene-3-carboxylate: Electrochemical investigation, antioxidant activity, molecular docking, DFT calculations
    (Elsevier, 2023) Serdaroğlu, Goncagül; Uludağ, Nesimi; Çolak, Naki; Rajkumar, Parthasarathi
    A novel nitro containing thiophene derivatives containing have been synthesized. In pharmaceutical chemistry, thiophene derivatives show a biological effect. Due to the promising antimicrobial, analgesic and anti-inflammatory, and antitumor activity, alternative and different approaches have also been one of the main objectives in the field of chemical sciences. Based on the broad range of biological properties of thiophene derivatives, this study aimed to evaluate the antioxidant activity of novel thiophene derivatives and explore the electrochemical features using CV (cyclic voltammetry). The synthesis and characteriza-tion of novel benzo[b]thiophone derivatives were confirmed using spectroscopic methods with 1H-NMR, 13C-NMR, FT-IR, and UV-vis. The DFT and TD-DFT computations were conducted to compare the spectro-scopic data and then confirm the molecular structures of the compounds 1-3 . The FMO and NBO analy-ses were conducted to estimate the possible reactivity features and key intra-molecular interactions. Last, molecular docking investigations were performed to explore the possible interaction of each compound to human EGFR Kinase.(c) 2022 Elsevier B.V. All rights reserved.
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    Synthesis of thiophene derivatives: Substituent effect, antioxidant activity, cyclic voltammetry, molecular docking, DFT, and TD-DFT calculations
    (Elsevier, 2022) Uludağ, Nesimi; Serdaroğlu, Goncagül; Sugumar, Paramasivam; Rajkumar, Parthasarathi; Çolak, Naki; Erçağ, Erol
    The efficient pathway 6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate derivatives have been synthesized. Due to the promising biochemical reactivity, the bioactive agent synthesis in the frame of the thiophene moiety is one of the main objectives of the contemporary scientific disciplines. The structures of all the presently synthesized compounds were confirmed using spectroscopic methods (UV-vis, FT-IR, H-1 NMR, C-13 NMR). The cyclic voltammetry (CV) of three compounds (1-3) was performed using a bare ITO electrode and a Nafion modified ITO (Indium Tin Oxide) electrode. The antioxidant properties of these compounds were explored by the CUPRAC method and TEAC (Trolox equivalent total antioxidant capacity) coefficients revealed that the antioxidant capacity of the compounds was ranking as follows: compound 2 (C-2) > compound 3 (C-3) > compound 1 (C-1). The docking studies displayed that compound 1 was the most active compound against Escherichia coli thymidylate synthase (TS). The TD-DFT calculations displayed that two observed peaks on the UV-vis spectra of the thiophenes were related to the n & nbsp;-> pi* and pi & nbsp;-> pi* transitions. Also, NBO (Natural Bond Orbital) analysis indicated that the resonance interactions (n & nbsp;-> pi* and pi & nbsp;-> pi*) in the ground state of all compounds had an essential role in the decreasing of the stabilization energy. The antioxidant activity and molecular docking results were supported by the electrodonating power and hardness indexes in addition to the NBO results. (C)& nbsp;2022 Elsevier B.V. All rights reserved.