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Öğe In silico study and structure-activity relations of glucose-bound coumarin derivatives against the NSP12 protein of SARS-CoV-2(Atatürk Üniversitesi, 2021) Çelik, Esra; Özdemir, Mücahit; Yalçın, Bahattin; Köksoy, BaybarsIn this study, designs of antiviral drug candidates that may be effective against SARS-CoV-2 virus were performed. Molecular docking was used to explore the effect of coumarin and its derivatives, which have antiviral action, on RNA polymerase NSP12, one of the key proteins of the coronavirus. The sugar group on coumarins was selected to increase hydrophilicity, and the amide groups were diversified to investigate selectivity. Coumarins containing 3-(p-phenylamidomorpholine), 3-(p-phenylamidopiperazine), and 3-(p-phenylamidopiperidine) groups had the best docking scores, with binding affinities of -10.1 kcal/mol, -10.1 kcal/mol, and -10.0 kcal/mol, respectively. The pharmacokinetic and toxicokinetic properties of compounds were estimated close to reality using various databases, and their values were close to the target values needed for a compound to become a drug. This study is also thought to give insight to scientists working for the design of SARS-CoV-2 antiviral drugs in terms of the structure activity relationship between coumarin and its functional groups.Öğe Symmetrical and Asymmetrical Thiophene-Coumarin-Based Organic Semiconductors(American Chemical Society, 2023) Altınışık, Sinem; Özdemir, Mücahit; Kortun, Arzu; Zorlu, Yunus; Yalçın, Bahattin; Köksoy, Baybars; Koyuncu, SermetOrganic semiconductors are a valuable material class for optoelectronic applications due to their electronic and optical properties. Four new symmetric and asymmetric thiophene-coumarin derivatives were designed and synthesized via Pd-catalyzed Suzuki and Stille Cross-Coupling reactions. Single crystals of all synthesized thiophene-coumarin derivatives were obtained, and π···π interactions were observed among them. The π···π interactions were supported by UV-vis, transmission electron microscopy, and atomic force microscopy analyses. The photophysical and electrochemical properties of the coumarins were investigated and supported by density functional theory studies. Fluorescence quantum yields were recorded between 36 and 66%. Moreover, mega Stokes shifts (175 nm or 8920 cm) were observed in these new chromophore dyes. The emission and absorption colors of the thiophene-coumarin compounds differed between their solution and film forms. Electrochemically, the highest occupied molecular orbital levels of the coumarins increased with the 3,4-ethylenedioxythiophene group, leading to a narrowing of the band gap, while the phenyl bridge weakened the donor-acceptor interaction, expanding the band gap.Öğe The Role of Electron-Donating Subunits in Cross-Linked BODIPY Polymer Films(John Wiley and Sons Inc, 2024) Özdemir, Mücahit; Köksoy, Baybars; Yalcin, B.; Koyuncu, SermetA new method for synthesizing cross-linked 4,4-difluoro-4-bora-3a,4a-diaza-s-indacenes (BODIPYs) using a radical-based thiol-ene click reaction is developed. This method is simple, efficient, and cost-effective, and it produces polymers with unique optical, electrochemical, and surface morphology properties. Significant blue shifts in absorption and photoinduced electron transfer in emissions are observed in the cross-linked BODIPY thin films. Cross-linking also leads to the restriction of conjugation, which results in the breakage of the terminal vinyl group, an increase in the oxidation potential, and a slight upshift in the HOMO position. As a result, the electrochemical band gap is widened from 1.88 to 1.94 eV for polymer bearing N,N-dimethylamino-BODIPY and from 1.97 to 2.02 eV for polymer bearing N,N-diphenylamino-BODIPY moieties. Monomer thin films form planar surfaces due to crystallinity, while amorphous cross-linked BODIPY polymers form more rough surfaces. Additionally, photopatterning on the film surface is successfully performed using different patterned masks. This new method for synthesizing cross-linked BODIPYs has the potential to be used in a variety of applications, including organic electronics, bioimaging, and photocatalysis. © 2023 The Authors. Macromolecular Rapid Communications published by Wiley-VCH GmbH.Öğe Başlıksız(Royal Society of Chemistry, 2021) Özdemir, Mücahit; Köksoy, Baybars; Kuruca, Halid; Altindal, Ahmet; Durmus, Mahmut; Koyuncu, Sermet; Yalcin, Bahattin; Bulut, MustafaIn this paper, a series of new metallophthalocyanines, including ferrocene groups, were designed, synthesized and, characterized, and their photovoltaic properties were investigated as alternative electron-donor materials in bulk heterojunction (BHJ) solar cells. These products were synthesized by a Sonogashira cross-coupling reaction between tetraiodophthalocyanine and ethynyl ferrocene. The newly synthesized phthalocyanines (4-6) were characterized by FT-IR, UV-Vis, H-1 NMR, and MALDI-TOF spectroscopic methods and elemental analysis. The electrochemical characterizations were carried out by cyclic voltammetry as well as differential pulse voltammetry. Density functional theory calculations were realized to prove the charge separation between ferrocene as an electron-donor and the phthalocyanine ring as an acceptor. According to UV-Vis measurements, a 25 nm red-shift was observed for complex 4 compared with complexes 5 and 6. Finally, the photovoltaic performance of these compounds used as an electron-donor moiety in a BHJ device were investigated. A function of different blend ratios was tested by fabricating a series of BHJ devices with the architecture of FTO/PEDOT:PSS/4-6: PCBM blend/Ag with an identical thickness of the active layer. The results indicated that the photovoltaic conversion efficiency of BHJ devices exhibited a strong blend-ratio dependence. The maximum power conversion efficiency was obtained by 5-based devices, as 3.65%, with a blend ratio of 1.5 : 1.0 under standard AM 1.5 illumination.
