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  • Küçük Resim
    Öğe
    Halogens effect on spectroscopy, anticancer and molecular docking studies for platinum complexes
    (Elsevier, Ekim 2021) Hama Khalid, Hunar; Erkan Sultan; Bulut, Niyazi
    Pt(dpb)Cl, Pt(Fdpb)Cl, Pt(F2dpb)Cl and Pt(dpb)I complexes are examined by computational chemistry method in all aspects. Hartree-Fock (HF) and Density Functional Theory (DFT) methods at B3LYP and M062X level of functions with CEP-4G, CEP-31G, CEP-12G, LANL2DZ, LANL2MB, and SDD basis sets are used in calculation to obtain an optimal level. Spectral analysis (1H-NMR, 13C-NMR, IR and Emission) calculations are reported and compared with the available experimentally data. To discuss activities of the systems at a molecular level, pharmaceutically active four platinum complexes were studied. In addition, biological activity studies of the complexes have been done by using a molecular docking support and finally emission spectra and OLED properties of platinum complexes were examined. For the first time it was found that platinum complexes may have some photoactive chemotherapeutic properties and can be considered as an anticancer drugs.
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    Öğe
    Investigation of Antiviral Activities of Nickel and Copper Complexes with Macrocyclic Ligands against Crimean-Congo Hemorrhagic Fever by In Silico Calculations
    (2023) Erkan, Sultan; Bulut, Niyazi; Karakaş, Duran
    For the first time, electronic characteristics of potential drug candidates and their inhibitory activities have been linked thanks to this work. Synthesized copper and nickel complexes with trans-N1,N8-bis(2-cyanoethyl)-2,4,4,9,11,11-hexamethyl-1,5,8,12-tetraazacyclotetradecane (tet-bx) ligand, as well as the proposed hypothetical complexes, were properly examined by the appropriate calculation method in atomic and molecular dimensions. The appropriate calculation level was achieved by using the IR spectroscopic data of the tet-bx ligand. The experimental and calculated bond stretching frequencies were compared for synthesized complexes [Ni(tet-bx)](ClO4)2 (1), [Cu(tet-bx)](ClO4)2 (2), [Ni(tet-bx)(NCS)2] (3), and [Ni(tet-bx)(ClO4)Cl] (5). Some bond stretching frequencies of hypothetical complexes [Cu(tet-bx)(NCS)2] (4) and [Cu(tet-bx)(ClO4)Cl] (6) have also been proposed and their molecular structure were determined. To analyze the electronic behavior of the examined complexes at the atomic level, Fukui function indices (nucleophilic f+ and electrophilic f- populations) were determined. Furthermore, antibacterial and antiviral inhibition efficiency of the complexes against Crimean-Congo hemorrhagic fever has been investigated by docking studies