Yazar "Ulucam, Guhergul" seçeneğine göre listele
Listeleniyor 1 - 9 / 9
Sayfa Başına Sonuç
Sıralama seçenekleri
Öğe Characterization of dinaphthosulfoxide molecule(Elsevier Science Bv, 2015) Ulucam, Guhergul; Okan, S. Erol; Aktas, Saban; Ogretmen, Gul PenbeDinaphthosulfoxide has been synthesized, and confirmed by the experimental methods. The geometrical optimization of the two isomers of the molecule in their ground state was studied using density functional theory. Then, NMR and IR spectra were calculated for the optimized configurations. Analyzing the hydroxyl features in the NMR data and that of sulfoxide in IR spectra, the experimental observables are found to be in agreement with the properties of the syn isomer. (C) 2015 Elsevier B.V. All rights reserved.Öğe Double vanadyl-carrying phenanthroline complexes: template synthesis and DFT study(Springer International Publishing Ag, 2020) Ulucam, Guhergul; Yenturk, Busra; Okan, Sevket Erol; Aktas, SabanThree new Oxo vanadium(IV) complexes were synthesized by the template reactions of 1,10-phenanthroline-2-carboxyaldehyde and vanadium(IV) sulfate with three different diamines. The structures of complexes were elucidated by measuring their FT-IR, UV-Vis, LC/+ ESI MS spectra and thermogravimetric analysis and molar conductance. Meantime, the molecular configuration of complexes and their FT-IR spectra were calculated at B3LYP level with the density functional theory. The LanL2DZ basis set was used for the optimization of the complexes, whilst the 6-311G basis set was used for the calculation of infrared spectra. The length of the coordinate bonds of the complexes was obtained together with parameters such as the bond angles, the dihedral angles, and HOMO-LUMO level energies. The individual FT-IR spectrum for each complex obtained from the density functional theory was found to be in good agreement with that of the experimental FT-IR spectrum.Öğe EXPERIMENTAL AND THEORETICAL ANALYSIS OF N,N?-(ETHANE-1,2-DIYLBIS(4,1-PHENYLENE)) BIS(1-(THIOPHEN-2-YL)METHANIMINE) AND N,N?-(ETHANE-1,2-DIYLBIS(4,1-PHENYLENE))BIS(1-(4-METHYLTHIOPHEN-2-YL)METHANIMINE) SCHIFF BASE LIGANDS(Soc Chilena Quimica, 2019) Ulucam, Guhergul; Yenturk, BusraN,N'-(ethane- 1,2-diyIbis(4,1-phenylene))bis(1-(thiophen-2-yl)methan i mine) and N,N'-(ethane-1,2-diyIbis(4,1-phenylene))bis(1-(4-methylthiophen-2-yl) methanimine) ligands are formed by diamine and two aromatic aldehyde using Schiff base condensation method. Ligands are characterised by fourier transform infrared spectroscopy (FT-IR), H-1- and C-13- nuclear magnetic resonance spectroscopy (H-1- and C-13- NMR) and mass spectroscopy (LC ESVMS) methods. Furthermore. geometric properties such as bond lenghts, bond angles, dihedral angles, electronic properties, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies are calculated by using Gaussian 09w program. Experimental and theoretical spectrum datas are compared.Öğe New Schiff-base ligands containing thiophene terminals: Synthesis, characterization and biological activities(Elsevier, 2021) Ulucam, Guhergul; Okan, Sevket Erol; Aktas, Saban; Yenturk, BusraSchiffbase ligand C18H24N2S2 was synthesized in the reaction of aromatic aldehyde 4-methylthiophene-2-carbaldehyde with hexane-1,6-diamine. Also, C20H28N2S2 was obtained reacting 4-methylthiophene-2-carbaldehyde with octane-1,8-diamine. The ligands have been characterized by NMR (H-1, C-13), FT-IR and mass spectroscopy. The energies and the atomic configurations of the ligands have been optimized within Density Functional Theory. The NMR and FT-IR spectra of the compounds were calculated on their optimized molecular structures, and they were compared with their corresponding experimental NMR and FT-IR spectra. The antibacterial activities of synthesized compounds were investigated by using Broth Micro-Dilution method. They were effective on Staphylococcus aureus ATCC 25923 bacteria as much as the effect created by the antibiotic in the same dose. The cytotoxic effects the ligands were pronounced on the cancer cell lines while no harm of them was observed on the healthy cells. (C) 2021 Elsevier B.V. All rights reserved.Öğe Novel N-benzyl-2-oxo-1,2-dihydrofuro [3,4-d]pyrimidine-3 (4H)-carboxamide as anticancer agent: Synthesis, drug-likeness, ADMET profile, DFT and molecular modelling against EGFR target(Cell Press, 2023) Yilmaz, Aysen Suekinci; Ulucam, GuhergulA novel compound N-benzyl-2-oxo-1,2-dihydrofuro [3,4-d]pyrimidine-3(4H)-carboxamide (DHFP) was synthesized by addition, rearrangement, and intramolecular cyclization reactions. The three-dimensional geometry of DHFP has been determined by density functional theory calculations in the gas phase. Thus, the geometrical properties of DHFP such as the bond lengths, bond angles, and dihedral bond angles have been determined in the optimized molecular configuration. Also, the HOMO-LUMO energies were calculated. The charge distribution of the DHFP has been calculated by Natural Population Analysis (NPA) approach. NMR and FTIR spectra were calculated and compared with their experimental corresponding to confirm the synthesis of the DHFP. The anticancer activities of the DHFP were also determined on human colon cancer (HT29) and prostate cancer (DU145) cell lines. Molecular docking studies of the DHFP with EGFR tyrosine kinase, which is responsible for cancer cell proliferation and growth, were performed and it was observed that docking interaction took place. The DHFP has the potential to be a drug, as it is determined that DHFP obeys Lipinski's five rules, can cross the blood-brain barrier, and can be rapidly absorbed from the gastrointestinal wall.Öğe Synthesis and characterization of new N-heterocyclic carbene ligands: 1,3-Bis(acetamide)imidazol-3-ium bromide and 3-(acetamide)-1-(3-aminopropy1)-1H-imidazol-3-ium bromide(Elsevier, 2017) Turkyilmaz, Murat; Ulucam, Guhergul; Aktas, Saban; Okan, S. ErolTwo new pincer type N-heterocyclic carbene ligands were synthesized. The compounds were characterized by FTIR, NMR (H-1, C-13) GC-MS and elemental analyses. They were also both modelled by DFT calculations as the crystal structure of 1,3-bis(acetamide)imidazol-3-ium bromide was determined by XRD which is an orthorhombic system with space group P2(1)2(1)2. The structural analyses in gas phase were realized by comparing the experimental NMR and IR spectra with those of the theoretical calculations. In vitro biological activities of the molecules were determined and found that one of them exhibits significant cytotoxic activity. (C) 2017 Elsevier B.V. All rights reserved.Öğe Synthesis, characterization of some transition-metal complexes and studies on their cytotoxic activity(Prous Science, Sa, 2007) Benkli, Kadriye; Ulucam, Guhergul; Beynek, Nesrin; Koparal, A. Tansu; Bostancioglu, Beklem[Abstract Not Available]Öğe Synthesis, Structural Analysis, and Biological Activities of Some Imidazolium Salts(Hindawi Ltd, 2018) Ulucam, Guhergul; Turkyilmaz, MuratFour newly synthesized imidazolium salts were characterized by nuclear magnetic resonance, vibrational spectra, and mass spectra. Then, the density functional theory calculations were performed to obtain the molecular configurations on which the theoretical nuclear magnetic resonance and infrared spectra were consequently obtained. The comparison of calculated spectra with the experimental spectra for each molecule leads to the conclusion that the theoretical results can be assumed to be a good approach to their molecular configurations. The in vitro biological activities of the salts on the selected bacteria and cancer cell lines were determined by using the broth dilution method according to Clinical and Laboratory Standards Institute guidelines. The 1,3-bis(2-hydroxyethyl) imidazolidinium bromide and 3-(2-ethoxy-2-oxoethly)-1-(3-aminopropyl)-1H-imidazol-3-ium bromide showed efficiency on Bacillus cereus ATCC 11778. The 3-bis(2-carboxyethyl)-4-methyl-1-H-imidazol-3-ium bromide was effective on HeLa wiiile a similar effect was observed on Hep G2 with 3-(2-carboxyethyl)-1-(3-aminopropyl)-1H-imidazol-3-ium bromide.Öğe VO(IV) complexes of N2O2 tetradentate ligands with flexible alkyl spacer: synthesis, characterization and antibacterial activities(Natl Inst Science Communication-Niscair, 2020) Ulucam, Guhergul; Yenturk, BusraThree Schiff base ligands which contain N2O2 donors and their oxo-vanadium(IV) complexes have been synthesized. The ligand C14H16N2O2 has obtained as a result of the reaction of 1,4-diaminobutane with 2-furan-carboxyaldehyde within the framework of Schiff base condensation method. The same reaction path is followed replacing 1,4-diaminobutane by 1,6-diaminohexane and 1,8-diaminooctane in separate reactions to obtain the two other new ligands. Then, the synthesized ligands are employed to attain the oxo-vanadium(IV) complexes as results of their reactions with VOSO4 center dot H2O. The ligands have been characterized by FTIR, C-13 NMR, H-1 NMR, and LC/ESI-MS. The VO(IV) complexes have been elucidated by FTIR, LC/ESI-MS, energy dispersive X-ray spectroscopy, thermogravimetric methods, and the conductivity and magnetic susceptibility measurements. The antibacterial activities of the ligands and their complexes have been determined on the microorganisms which are aligned as Escherichia coli ATCC 25922, Salmonella typhimurium ATCC 14028, Staphylococcus aureus ATCC 25923, Listeria monocytogenes ATCC 19115 and Bacillus cereus ATCC 11778. The complexes, in general, appeared to be more active than their parent ligands. All the activities can be classified as moderate in comparison with the corresponding antibiotic effect on the same bacteria.
