Browsing by Author "Sayin, Koray"

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    Synthesis, In Vitro Cytotoxicity, and DFT Studies of Novel 2-Amino Substituted Benzonaphthyridines as PDK1 Inhibitors
    (2022) Prabha, Kolandaivel; Satheeshkumar, Rajendran; Nasif, Vesim; Saranya, Jayapalan; Sayin, Koray; Natarajan, Jeyakumar; Chandrasekar, Chinnarasu; Prasad, K. J. Rajendra
    The present work emphasizes the utility of 2,4-dichloro-5-methylbenzo[h][1,6]naphthyridine as starting precursors. The reaction of 2,4-dichloro-5-methylbenzo[h][1,6]naphthyridine with a variety of aliphatic and aromatic amines yielded 2-amino substituted 2,4-dichlorobenzo[h]naphthyridines. All the compounds were examined for their in vitro anticancer activity against six human cancer lines and docked with PDK1 inhibitors. The structure-activity relationship studies are revealed that the compounds holding aminocarbazole moiety and triazole amine moiety improve the activity profile. All the structures of synthesized compounds were optimized at B3LYP-D3/6-31G(d) level in the water. Furthermore, the electronic properties and biological reactivity of the synthesized compounds are explored using computational techniques.
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    Water mediated synthesis of 6-amino-5-cyano-2-oxo-N-(pyridin-2-yl)-4-(p-tolyl)-2H-[1,2′-bipyridine]-3-carboxamide and 6-amino-5-cyano-4-(4-fluorophenyl)-2-oxo-N-(pyridin-2-yl)-2H-[1,2′-bipyridine]-3-carboxamide - An experimental and computational studies with non-linear optical (NLO) and molecular docking analyses
    (2020) Jayarajan, Ramasamy; Satheeshkumar, Rajendran; Kottha, Thirumalaswamy; Subbaramanian, Sabarinathan; Sayin, Koray; Vasuki, Gnanasambandam
    6-Amino-5-cyano-2-oxo-N-(pyridin-2-yl)-4-(p-tolyl)-2H-[1,2'-bipyridine]-3-carboxamide and 6-amino-5cyano-4-(4-fluorophenyl)-2-oxo-N-(pyridin-2-yl)-2H-[1,2'-bipyridine]-3-carboxamide were synthesized through three-component reaction between N-1,N-3-di(pyridin-2-yl)-malonamide, aldehyde and malononitrile in water using triethylamine as a base at room temperature. Synthesized compounds were characterized by using different techniques (FT-IR, NMR and X-ray diffraction). Additionally, the mentioned compounds were investigated by computational chemistry methods. Obtained results were supported with calculated results. Additionally, NLO properties and molecular docking analyses of related compounds were examined in detail. The binding modes of the compounds 4a and 4b were explored with the colchicine binding site of tubulin, from molecular docking studies, remarkable interactions have been observed for 4a and 4b near to the colchicines binding site of tubulin that may contribute to the inhibition of tubulin polymerization and anticancer activity. (c) 2019 Elsevier B.V. All rights reserved.