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    Corrigendum to “Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives” (2023), 7(3), (30 – 41), (10.33435/tcandtc.1270359)
    (DergiPark, 2024) Güney, Elif; Sayin, Koray
    Cancer is one of the most important diseases threatening human health today, and gastric cancer is among the top five in terms of mortality rate. Synthesized eight isoxazole derivatives were investigated in this study as computationally. Structural properties of them were examined in detail and chemical/electronic properties of these compounds are investigated using contour plot of HOMO/LUMO and molecular electrostatic potential (MEP) map. Anticancer properties of these compounds are investigated using molecular docking calculations against H. Pylori and VEGFR2. Additionally, the pharmacokinetics and pharmacology properties are investigated using ADME and p450 analyses Finally, it was found that compound 5a is the best inhibitor candidate. © (2024), (DergiPark). All rights reserved.
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    Spectroscopic (FT-IR, NMR, single crystal XRD) and DFT studies including FMO, Mulliken charges, and Hirshfeld surface analysis, molecular docking and ADME analyses of 2-amino-4?-fluorobenzophenone (FAB)
    (Elsevier B.V., 2022) Satheeshkumar, Rajendran; Prabha, Kolandaivel; Vennila, Kailasam Natesan; Sayin, Koray; Güney, Elif; Kaminsky, Werner; Acevedo, Roberto
    In this work, synthesis, and crystal structure of molecule 2-amino-4?-fluorobenzophenone (FAB) is confirmed by using FT-IR, FT-Raman, 1H and 13C NMR chemical shifts, compared with calculated parameters using B3LYP/ 6-311+G(d) basis sets in water were found in good agreement. The optimized geometry of the molecule (FAB) was compared to the experimental XRD values. DFT calculations of the molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), Hirshfeld surface analysis, Mulliken charges recognize the chemically active sites of this molecule responsible for its chemical reactivity. In silico molecular docking analyses of molecule (FAB) have been done with vascular endothelial growth factor receptor 2 (VEGFR2) kinase inhibitors. Further, the bioavailability of molecule (FAB) was investigated by ADME and p450 analyses. © 2022 Elsevier B.V.
  • Küçük Resim Yok
    Öğe
    Structural, Spectral, Antibacterial and Anticancer Investigations of Synthesized Isoxazole Derivatives
    (DergiPark, 2023) Güney, Elif; Sayin, Koray
    Cancer is one of the most important diseases threatening human health today, and gastric cancer is among the top five in terms of mortality rate. Synthesized eight isoxazole derivatives were investigated in this study as computationally. Structural properties of them were examined in detail and chemical/electronic properties of these compounds are investigated using contour plot of HOMO/LUMO and molecular electrostatic potential (MEP) map. Anticancer properties of these compounds are investigated using molecular docking calculations against H. Pylori and VEGFR2. Additionally, the pharmacokinetics and pharmacology properties are investigated using ADME and p450 analyses Finally, it was found that compound 5a is the best inhibitor candidate. © (2023). All Rights Reserved.
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    Synthesis, computational analyses, antibacterial and antibiofilm properties of nicotinamide derivatives
    (Ağustos 2022) Taşkın Kafa, Ayşe Hümeyra; Tüzün, Gamze; Güney, Elif; Aslan, Rukiye; Sayın, Koray; Tüzün,Burak; Ataseven, Hilmi
    Newly designed nicotinamide derivatives were synthesized and characterized using spectral techniques (IR, 1H-NMR, 13C-NMR, and MS). Moreover, these compounds are investigated computationally. B3LYP/6–31 + G(d,p) level is selected as the calculation level in this study. Experimental and calculated IR spectrum were compared to each other. Electronic properties of synthesized compounds are examined using HOMO/LUMO contour plot and MEP maps. Antibacterial activity and antibiofilm properties are investigated experimentally. Additionally, antibacterial properties of studied compounds are investigated by molecular docking analyses. As a result, ND4 was found as the best inhibitor candidate against Enterococcus faecalis.
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    Tiyoamid içeren schiff bazı ligandı, Cr(III) ve Fe(II) komplekslerinin sentezi, in siliko ve in vitro yöntemlerle farklı kanser türlerine karşı etkinlikleri
    (Sivas Cumhuriyet Üniversitesi, 2024) Güney, Elif; Sayın, Koray; Gezegen, Hayreddin
    Tiyoamid birimi içeren Schiff bazları birçok uygulama alanına sahip olup, biyolojik sistemlerde de önemli bir yere sahiptir. Söz konusu bileşikler ve onların türevleri üzerine birçok çalışma yapılmaya devam edilmektedir. Buna ilaveten tiyoamid temelli Schiff bazlarının metaller ile yapmış oldukları kompleksler de büyük önem arz etmektedir. Araştırılan Schiff bazı B3LYP/6-31G(d) seviyesinde su fazında optimize edilerek, spektral analizleri yapıldı, bileşiklerin elektronik özellikleri incelendi ve söz konusu yapıların aktif bölgeleri belirlendi. Schiff bazların metal kompleksleri de su fazında B3LYP/6-31G(d)(LANL2DZ) seviyesinde incelenerek hesaplamalı analizleri yapıldı. Bileşiklerin sentezinde ise tiyoamid içeren Schiff bazı uygun sıcaklık ve gerekli kimyasallar kullanılarak sentezlendi. Cr(III) ve Fe(II) tuzlarıyla uygun şartlar altında tepkimeye sokuldu. Bu tez çalışmasında son olarak moleküler doking ve sitotoksite analizleri yapılarak sentezlenen bileşiklerin kolon, mide ve meme kanserine karşı sitotoksik etkileri incelendi.