Yazar "Karayel, Arzu" için listeleme
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Azo-methoxy-calix[4]arene complexes with metal cations for chemical sensor applications: Characterization, QTAIM analyses and dispersion-corrected DFT- computations
Gassoumi, B.; Echabaane, M.; Ben Mohamed, F. E.; Nouar, L.; Madi, F.; Karayel, Arzu; Ben Chaabane, R. (Pergamon-Elsevier Science Ltd, 2022)In this work, the structures, quantum chemical descriptors, morphologic characterization of the azomethoxy-calix[4]arene were investigated. The analyses and interpretation of the theoretical and the experimental IR ... -
Computational Insight into Conformational Rearrangement and Intramolecular-H Bond Analysis of Some Calix[4]Arenes Including Acryloyl Moiety
Karayel, Arzu (2019)The conformational analyses of Calix[4]arenes reveals four different stable structures (conformations); Cone, Partial Cone, 1,2-Alternate and 1,3-Alternate after employing a density functional theory (DFT) computational ... -
Crystal structure of rac-3-hydroxy-2-(p-tolyl)-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindol-1-one
Aslantaş, Mehmet; Çelik, Cumali; Çelik, Ömer; Karayel, Arzu (International Union of Crystallography, 2015)In the title compound, C16H17NO2, the cyclohexene ring adopts a boat conformation, and the five-membered rings have envelope conformations with the bridging atom as the flap. Their mean planes are oriented at a dihedral ... -
Crystal structures and intermolecular interactions of two novel antioxidant triazolyl-benzimidazole compounds
Karayel, Arzu; Özbey, Süheyla; Ayhan Kılcıgil, Gülgün; Kuş, Canan (Maik Nauka-Interperiodica Publishing, 2015)The crystal structures of 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(3-fluorophenyl)-2,4-dihydro-[1,2,4]-triazole-3-thione (G6C) and 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(2-methylphenyl)-2,4-dihydro-[1,2 ... -
Design, synthesis and docking studies of benzimidazole derivatives as potential EGFR inhibitors
Çelik, İsmail; Ayhan Kılcıgil, Gülgün; Güven, Berna; Kara, Zümra; Gürkan Alp, A. Selen; Karayel, Arzu; Onay Beşikçi, Arzu (Elsevier Masson SAS, 2019)In this study, a series of benzimidazoles bearing thiosemicarbazide chain or triazole and thiadiazole rings were designed and synthesized. Crystal and molecular structure of the compound 5c has been characterized by single ... -
Evaluation of Zerumbone as an EGFR Tyrosine Kinase Inhibitor by Molecular Docking Method
Yonar, Dilek; Baba, Burcu; Karayel, Arzu (University of Ankara, 2023)Objective: EGFR-TK domain is of great importance in the initiation and progression of various cancer types, especially lung cancer. The existing EGFR-TK inhibitors have numerous side effects, which make them improper to ... -
In silico exploration of O-H center dot center dot center dot X2+ (X = Cu, Ag, Hg) interaction, targeted adsorption zone, charge density iso-surface, O-H proton analysis and topographic parameters theory for calix[6]arene and calix[8]arene as model
Gassoumi, B.; Ben Mohamed, F. E.; Castro, M. E.; Melendez, F. J.; Karayel, Arzu; Nouar, L.; Ben Ouada, H. (Elsevier, 2021)In this work, the best adsorption targeted zones of the metal cations Ag2+, Cu2+ and Hg2+ at the surfaces or inside, outside the cavity of the calix[6] (CX[6]), calix[8]arene (CX[8]), NUBMOM (NUB-.) and LAYKUR (LAY-.) have ... -
The intramolecular hydrogen bond analysis in biologically active 5-fluoro-1h-indole-2,3-dione-3-thiosemicarbazones derivatives by experimental and theoretical methods
Karayel, Arzu; Kayanak, F. Betül; Karalı, Nilgün Lütfiye; Özbey, Süheyla (Int Union Crystallography, 2015)[Abstract Not Available] -
Molecular stabilities, conformational analyses and molecular docking studies of benzimidazole derivatives bearing 1,2,4-triazole as EGFR inhibitors
Karayel, Arzu (Springer/Plenum Publishers, 2021)A detailed study of the tautomeric properties, the conformations, and the mechanism behind the anti-cancer properties of 5-{[2-(4-methoxyphenyl)-1H-benzimidazol-1-yl]methyl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione ... -
Molecular Structure Analyses of some crystals containing aromatic-structured acids by x-ray diffraction method and quantum mechanical calculations
Aslantaş, Mehmet; Karayel, Arzu; Arslan, Akif; Çelik, Ömer (2015)Aromatic-structured acids and their complexes are having with biological importance, in particular molecules which are used in the food industry due to enzymatic activity and antimicrobial properties. In this study, crystal ... -
NMR, X-RAY and DFT studies on antioxidant triazolyl-benzimidazole derivatives
Karayel, Arzu; Özbey, Süheyla; Ayhan Kılcıgil, Gülgün; Kuş, Canan (Int Union Crystallography, 2011)[Abstract Not Available] -
Olası anti-kanser özellik gösteren bazı farmakolojik bileşiklerin yoğunluk fonksiyoneli teorisi yöntemi ile moleküler özelliklerinin incelenmesi
Ölçer, Elvan (Hitit Üniversitesi, 2020)Bu çalışmanın amacı; olası antikanser özellik gösteren N-siklohekzil -5-((2-fenil-1H-benzo[d]imidazol-1-il)metil)-1,3,4-oksadiazol-2-amin (1), 2-(4-klorofenil) (2), 2-(4-metoksifenil) (3), 2-(3,4-dimetoksifenil) (4) ve ... -
Physical properties of heteroatom doped graphene monolayers in relation to supercapacitive performance
Bharti; Karayel, Arzu; Gupta, Meenal; Ahmad, Gulzar; Kumar, Yogesh; Sharma, Shatendra (Natl Inst Science Communication-Niscair, 2020)Electrodes fabricated using graphene are quite promising for electric double layer capacitors. However graphene has the limitations of low 'Quantum Capacitance (QC)' near fermi level due to the presence of Dirac point that ... -
Restricted rotation around the methylene bridge of 5-(2-p-(chlorophenyl)benzimidazole-1-yl)methyl-4-(o-substitutedphenyl)-2,4-dihydro-[1,2,4]-triazole-3-thiones as evidenced by NMR, X-RAY and DFT studies and the importance of low energy rotational conformers
Karayel, Arzu; Özbey, Süheyla; Kuş, Canan; Ayhan Kılcıgil, Gülgün (Elsevier B.V., 2019)The aim of this study was to clarify the restricted rotation around the –CH2–N bond of the compounds, 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(o-methylphenyl)-2,4-dihydro-[1,2,4]-triazole-3 thione [1], 4-(o-florophenyl)- ... -
Restricted rotation around the methylene bridge of 5-(2-p-(chlorophenyl)benzimidazole-1-yl)methyl-4-(o-substitutedphenyl)-2,4-dihydro-[1,2,4]-triazole-3-thiones as evidenced by NMR, X-RAY and DFT studies and the importance of low energy rotational conformers
Karayel, Arzu; Özbey, Süheyla; Kuş, Canan; Ayhan Kılcıgil, Gülgün (Elsevier B.V., 2019)The aim of this study was to clarify the restricted rotation around the –CH2–N bond of the compounds, 5-(2-(p-chlorophenylbenzimidazol-1-yl-methyl)-4-(o-methylphenyl)-2,4-dihydro-[1,2,4]-triazole-3 thione [1], 4-(o-florophenyl)- ... -
Revealing the effect of Co/Cu (d7/d9) cationic doping on an electronic acceptor ZnO nanocage surface for the adsorption of citric acid, vinyl alcohol, and sulfamethoxazole ligands: DFT-D3, QTAIM, IGM-NCI, and MD analysis
Gassoumi, B.; Mahmoud, A.M. Ahmed; Nasr, S.; Karayel, Arzu; Özkınalı, Sevil (ELSEVIER SCIENCE SA, 2023)The electron-spin duality and propagation of the active sites of free electrons are of interest for adsorbing the guests and fixing them with strong hydrogen bonds (HB). The coherence of the systems with the guests is one ... -
Synthesis and structural characterization of 3-[1-[4-(2-methylpropyl)phenyl] ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazole
Gündoğdu, Gülsüm; Karayel, Arzu; Pen Aytaç, Sevim; Tozkoparan, Birsen; Kaynak, Filiz Betül (Cambridge Univ Press, 2019)3-[1-[4-(2-Methylpropyephenyl] ethyl]-6-(4-fluorophenyl)-1,2,4-triazolo [3,4-b] -1,3,4-thiadiazole (C21H21FN4S) has been synthesized as a member of a series of triazolothiadiazoles having NSAIDs moieties with cytotoxic ... -
Synthesis, characterization, conformational equilibrium and intramolecular hydrogen bond analysis of Novel Azocalix[4]arenes including acryloyl moiety using DFT studies
Özkınalı, Sevil; Karayel, Arzu (Elsevier B.V., 2019)Azocalix[4]arenes were synthesized via diazo-coupling reaction with aniline in 1:1, 1:2, 1:3 and 1:4 molar ratio. Novel Azocalix[4]arenes having Acryloyl moiety were prepared esterification reaction with metallic sodium ... -
SYNTHESIS, CHARACTERIZATION, THERMAL, X-RAY, AND DFT ANALYSES OF 6-TERT-BUTYL 3-ETHYL 2-[(3-METHOXY/5-BROMO)-2-HYDROXY AND (3-NITRO/3-METHOXY)BENZYLIDENEAMINO]- 4,5-DIHYDROTHIENO[2,3-C]PYRIDINE-3,6(7H)-DICARBOXYLATE
Çolak, Naki; Karayel, Arzu; Buldurun, Kenan; Turan, Nevin (Pleiades Publishing Inc, 2021)In this work, 6-tert-butyl 3-ethyl 2-amino-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate is synthesized from starting tert-butyl 4-oxopiperidine-1-carboxylate, ethyl cyanomalonate, and sulfur, and then, coupled ... -
Theoretical assessment of calix[4]arene-N-beta-ketoimine (n=1-4) derivatives: Conformational studies, optoelectronic, and sensing of Cu(2+)cation
Gassoumi, B.; Ben Mohamed, F. E.; Khedmi, N.; Karayel, Arzu; Echabaane, M.; Ghalla, H.; Ben Chaabane, R. (Springer, 2021)Herein, we have investigated the key functions of the calix[4]arene, abbreviated as CX [1], and designed its several derivatives by substitution of the functional groups. Molecular geometry provides an intuitive understanding ...
