Browsing by Author "Sayiner, Hakan S"

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    Pubmed
    Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study.
    (2021-12-20T00:00:00Z) Sayiner, Hakan S; Kandemirli, Fatma; Dalgic, Serap Senturk; Monajjemi, Majid; Mollaamin, Fatemeh
    The interaction between drugs and single-walled carbon nanotubes is proving to be of fundamental interest for drug system of delivery and nano-bio-sensing. In this study, the interaction of pristine CNT with carbazochrome, an anti-hemorrhagic or hemostatic agent, was investigated with M06-2X functional and 6-31G basis set. All probable positions of related adsorption for these kind drugs were thought-out to find out which one is energetically suitable. Based on the achieved data, the stronger interactions appeared the oxygen atom of C = O group and nitrogen atom of imine groups. The topology analysis of QTAIM (quantum theory of atoms in a molecule) method was accomplished to understand the properties of interactions between the CNT and carbazochrome. Frontier molecular orbital energies of all systems, global index including stiffness, softness, chemical Gibbs energies, and electrophilicity parameters, as well as some other important physical data such as dipole moment, polarizability, anisotropy polarisibility, and hyperpolaribility were calculated, evaluated, and then compared together. The essence of the formed bonding model progress along the reaction roots was further validated using electron localization function (ELF) calculations. The highest values of adsorption energies were determined in the range of 18.24 up to 22.12 kcal mol for these kind systems. The acceptable recovery time of 849 s was obtained for the desorption of carbazochrome from the CNT surface under UV-light. The final results exhibit that carbazochrome can serve as a promising carrier and also as sensitive sensors in any kind of practical application.
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    Pubmed
    Synthesis and characterization of new 1,3,4-thiadiazole derivatives: study of their antibacterial activity and CT-DNA binding.
    (2022-10-17T00:00:00Z) Sayiner, Hakan S; Yilmazer, Mehmet I; Abdelsalam, Aisha T; Ganim, Mohamed A; Baloglu, Cengiz; Altunoglu, Yasemin Celik; Gür, Mahmut; Saracoglu, Murat; Attia, Mohamed S; Mahmoud, Safwat A; Mohamed, Ekram H; Boukherroub, Rabah; Al-Shaalan, Nora Hamad; Alharthi, Sarah; Kandemirli, Fatma; Amin, Mohammed A
    1,3,4-Thiadiazole molecules (1-4) were synthesized by the reaction of phenylthiosemicarbazide and methoxy cinnamic acid molecules in the presence of phosphorus oxychloride, and characterized with UV, FT-IR, C-NMR, and H-NMR methods. DFT calculations (b3lyp/6-311++G(d,p)) were performed to investigate the structures' geometry and physiochemical properties. Their antibacterial activity was screened for various bacteria strains such as , ATCC 13048, , , , and Gram positive such as ATCC 25923, ATCC 7644, , , ATCC, , , , alfa , and found to have an inhibitory effect on and , while molecules 1, 3 and 4 had an inhibitory effect on and alpha . The experimental results were supported by the docking study using the Kinase ThiM from . All the investigated compounds showed an inhibitory effect for the protein. In addition, the mechanism of the 1-4 molecule interaction with calf thymus-DNA (CT-DNA) was investigated by UV-vis spectroscopic methods.