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Öğe Bakır(II)-Nikotinamit İçeren Yeni Kompleksin Yapısal ve Spektroskopik Özellikler Açısından İncelenmesi(2021) Aycan, TugbaBu çalışma [Cu(na)2(H2O)4]2+.[Cu(H2O)6]2+.[(SO4)2]4-.(H2O)2 (na=nikotinamit) kompleksinin supramoleküler mimarisine odaklanmıştır. Kompleksin yapısal özellikleri, XRD, spektroskopik yöntemler, termogravimetrik ve elementel analiz ile tanımlanmıştır. Kompleksin monoklinik kristal sisteminde P21/c uzay grubunda kristallendiği görülmüştür. Kompleks içinde iki Cu(II) metali vardır ve her ikisi de az bozulmuş oktahedral çevreye sahiptir. Cu(II) iyonlarından birisi su moleküllerinin oksijen atomlarıyla koordine iken diğeri na ligandının iki azot atomu ve su moleküllerinin oksijen atomlarıyla koordinedir. Kristal yapıda, su ve kristal örgü su moleküllerinden dolayı çok fazla hidrojen bağı vardır. Kompleks hidrojen bağları ile supramoleküler yapıyı meydana getirmiştir. Kompleksin IR spektroskopik çalışmaları, esas olarak nikotinamitin karakteristik titreşimlerine odaklanarak orta IR bölgesi içerisinde gerçekleştirilmiştir.Öğe Bakır(II)–Sulfametazin-2,2'-bipiridin Kompleksinin Hesaplamalı Kimya Yöntemi ile Spektroskopik Özelliklerinin İncelenmesi: Moleküler Modelleme Çalışması, ADME/T(2023) Öztürk, Filiz; Aycan, Tugba[Cu(smz)2bipy] kompleksinin teorik hesaplamaları DFT (Yoğunluk Fonksiyonel Teorisi) yöntemi ile B3LYP ve LanL2DZ baz seti kullanılarak hesaplanmıştır. Hesaplamalar sonucunda elde edilen değerler, deneysel yapının geometrik parametreleri ile oldukça uyumludur. Bununla birlikte sulfamethazin ligantının DFT/B3LYP/6-311G baz seti kullanılarak hesaplanmıştır ve sonuçlar kompleks yapı ile karşılaştırılmıştır. Kompleks optimize edildikten sonra EHOMO ve ELUMO değerleri saptanmıştır. Sınır Moleküler Orbitalleri (FMOs) ile kompleks ve serbest ligant (Hsmz)’nin kimyasal ve biyolojik aktiviteleri karşılaştırılmıştır. Mulliken popülasyon analizi, MEP (Moleküler Elektrostatik Potansiyel) ve MEP kontör gösterimi ile kompleksin elektrofilik ve nükleofilik bölgeleri belirlenmiştir. Kompleksin ve Hsmz ligantının deneysel IR (Infrared) sonuçları teorik olarak elde edilen değerler ile karşılaştırılmıştır. Hirshfeld yüzey analizi yöntemi ile moleküller arası etkileşimleri ayrıntılı incelenmiştir. Ayrıca E. coli bakterisi üzerinde olumlu sonuçlar verdiği dikkate alınarak PDB (Protein Data Bank)’dan Giraz Tip IIA Topoisomeraz ve DNA Giraz enzimleri indirilerek moleküler kenetleme çalışması yapılmıştır. Kompleks, in-silico yöntem ile ADME/T özellikleri incelenerek ilaç özelliği taşıyıp taşımadığı tartışılmıştır.Öğe Çinko(II)–Sulfatiyazol-Dietilentriamin Kompleksinin Hesaplamalı Kimya Yöntemi ile Spektroskopik Özelliklerinin İncelenmesi: Moleküler Modelleme Çalışması(2021) Öztürk, Filiz; Aycan, TugbaX-ışını kırınım deneyi ve spektroskopik özellikleri incelenen yapının kuramsal hesaplamaları DFT, B3LYPve LanL2DZ baz seti kullanılarak hesaplanmıştır. Optimize yapının ve X-ışını kırınımı sonucunda eldedilen deneysel yapının geometrik parametreleri oldukça uyumludur. Sulfatiyazol ligantı iseDFT/B3LYP/6-311G baz seti kullanılarak hesaplanmıştır. Kompleksin en kararlı hali elde edildikten sonraHOMO ve LUMO enerjilerinden lokal ve global kimyasal aktiviteleri belirlenmiştir. Moleküller arasıetkileşimlerin % katkısı, parmak izi tayini ve toplam yüzey haritaları Hirshfeld yüzey analizi yöntemi ileincelenmiştir. Öncü moleküler orbitaller olan HOMO ve LUMO enerjileri kullanılarak hesaplanan sertlikve yumuşaklık parametreleri ile global kimyasal aktiviteleri belirlenmiştir ve Mulliken popülasyon analizive moleküler elektrostatik potansiyel ile lokal kimyasal aktivite verileri elde edilmiştir. Böylece yapınınelektrofilik ve nükleofilik indeksi belirlenmektedir. Ayrıca daha önce Öztürk tarafından sentezlenen Znstz komleksin teorik IR değerleri deneysel sonuçları ile karşılaştırılmıştır.Öğe Cobalt(III) complex of substituted nalidixic acid: Synthesis, characterization (IR, UV, EPR), single crystal X-ray, antimicrobial activity, Hirshfeld surface analysis and molecular docking(Elsevier, 2021) Aycan, Tugba; Ozturk, Filiz; Demir, Serkan; Ozdemir, Nilgun; Pasaoglu, HumeyraThe mixed-ligand title complex, [Co(nal)(2)(py)(2)]center dot 4H(2)O (Hnal=nalidixic acid, py=pyridine), was synthesized. Its structural properties were characterized by X-ray diffraction technique (XRD) and elemental analysis. The spectroscopic properties are investigated by Fourier transform infrared spectroscopy (FT-IR), UV-Vis spectroscopy and EPR spectroscopy. The Co(II) ion has slightly distorted octahedral geometry surrounded by two oxygen atoms of keto and carboxyl groups bonded as chelate from nalidixate, two nitrogen atoms from two pyridine ligands. The monomer are connected by C-H center dot center dot center dot O and C-H center dot center dot center dot C interactions to form sheet structures. The FT-IR studies of the complex were commented, focusing on the shifts in the vibrational peaks between the complex form and free nalidixic acid. The powder EPR spectra of Cu(II)-doped complex were investigated at room and at liquid nitrogen temperature. The EPR and UV-Vis spectroscopy studies showed that the unpaired electrons were found in the d(x2-y2) orbitals by calculating the spin-Hamiltonian and bond parameters. 2D and 3D Hirshfeld analyses were performed in order to quantify the order and nature of intermolecular interactions in crystal network. Antibacterial activity of complex was studied against S. aureus, B. subtilis, P. aeruginosa, E. coli, C. albicans and A. flavus by using the micro dilution. The optimized complex is docked to 5J9B (S. aerous), 5BMM (E. Coli), 5HTG (C. Albicans), 1ZUV (B. Subtilis), 4F0V (P. aeruginosa) and 4YNU (A. flavus). (c) 2020 Elsevier B.V. All rights reserved.Öğe Coordination Dimer of Pyromellitic Acid Based on Supramolecular Architecture(Int Union Crystallography, 2013) Pasaoglu, Humeyra; Aycan, Tugba; Kastas, Gokhan[No abstract available]Öğe Cu(II)-sulfamethazine complex with N-(2-hydroxyethyl)-ethylenediamine: synthesis, spectroscopic, structural characterization and antimicrobial activity(Taylor & Francis Ltd, 2019) Ozturk, Filiz; Aycan, Tugba; Ozdemir, NilgunA five-coordinate monomeric Cu(II) complex, 2([Cu(hydeten)(2)]center dot smz(2))center dot na center dot 5H(2)O (Hsmz: sulfamethazine, hydeten: N-(2-hydroxyethyl)-ethylenediamine and na; nicotinamide), has been synthesized and characterized by elemental analysis, X-ray diffraction techniques, IR, EPR and UV-vis spectroscopies. In the X-ray structural analysis, the copper atom is coordinated to two hydeten ligands, one of which is a triple and the other is a bilateral. Thus, it has two five-coordinate copper central cations which exhibit a distorted square-pyramidal geometry (tau = 0.23). The charge equivalence of the molecule is provided by the four sulfamethazine ligands which are deprotonated. The powder EPR spectra of the Cu(II) complex at room temperature and in liquid nitrogen were recorded. Based on EPR and optical absorption studies, spin-Hamiltonian and bonding parameters have been calculated and indicated the presence of the unpaired electron in the d(x2-y2) orbital. Antimicrobial activity studies of the synthesized compound were investigated against S. aureus, B. subtilis, P. aeruginosa, E. coli, C. albicans and A. flavus by using the microdilution method.Öğe Design, synthesis and spectroscopic and structural characterization of novel N-(2-hydroxy-5-methyl-phenyl)-2,3-dimethoxybenzamide: DFT, Hirshfeld surface analysis, antimicrobial activity, molecular docking and toxicology(Int Union Crystallography, 2022) Cakmak, Sukriye; Aycan, Tugba; Ozturk, Filiz; Veyisoglu, AyselThe novel compound N-(2-hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide, C16H17NO4, I, was prepared by a two-step reaction and then characterized by elemental analysis and X-ray diffraction (XRD) methods. Moreover, its spectroscopic properties were investigated by FT-IR and H-1 and C-13 NMR. Compound I crystallized in the monoclinic space group P2(1)/c and the molecular geometry is not planar, being divided into three planar regions. Supramolecular structures are formed by connecting units via hydrogen bonds. The ground-state molecular structure of I was optimized by the DFT-B3LYP/6-31G(d,p) method and the theoretical structure was compared with that obtained by X-ray diffraction. Intermolecular interactions in the crystal network were studied by two-dimensional (2D) and three-dimensional (3D) Hirshfeld analyses. The calculated electronic transition results were examined and the molecular electrostatic potentials (MEPs) were also determined. The in vitro antimicrobial activities of I against three Gram-positive bacteria, three Gram-negative bacteria and two fungi were determined. The compound was compared with several control drugs and showed better activity than the amoxicillin standard against Gram-positive bacteria B. subtilis, S. aureus and E. faecalis, and Gramnegative bacteria E. coli, K. pneumoniae and P. aeruginosa. The density functional theory (DFT)-optimized structure of the small molecule was used to perform molecular docking studies with proteins from experimentally studied bacterial and fungal organisms using AutoDock to determine the most preferred binding mode of the ligand within the protein cavity. A druglikeness assay and ADME (absorption, distribution, metabolism and excretion) and toxicology studies were carried out and predict a good drug-like character.Öğe Investigation of spectral and structural properties of a coordination compound with phthalic acid: DFT and molecular docking studies(Taylor & Francis Ltd, 2020) Aycan, Tugba; Pasaoglu, HumeyraThe mixed-ligand coordination compound, [Cu(Hpht)(2)(na)(2)(H2O)] (1) (Hpht(-) = monoanion of phthalic acid and na = nicotinamide), was investigated by focusing on its supramolecular architecture. Structural properties of the complex were characterized by elemental analysis, XRD, spectroscopic methods and thermogravimetric analysis. The complex was connected by hydrogen bonds to form 3-D supramolecular structures. The FT-IR study of the complex was carried out in the middle-IR region focusing on the characteristic vibrations of the free ligands and the complex. Scaled theoretical vibrational frequencies were compared with experimental values. The magnetic properties of the complex were investigated by electron paramagnetic resonance (EPR) spectroscopy. Further ultra-violet (UV-vis) spectral analysis and thermogravimetric analysis were performed to understand optical and thermal properties. The molecular structure was theoretically optimized using DFT/B3LYP/LanL2DZ methods for ground state. Scaled theoretical results of molecular structure, FT-IR and UV-Vis spectra were compared with experimental results. The optimized complex was docked to B-DNA (ID: 1BNA).Öğe Investigation of Structural, Spectral, Biological Activity of Monohydrous Dihydrogen Phosphate Salt of Ciprofloxacin: Computational and Molecular Docking Study(2020) Aycan, Tugba; Öztürk, Filiz; Ozdemir, Nilgun; Pasaoglu, HümeyraThe present study describes the synthesis, spectroscopic and biological activity of Monohydrous Dihydrogen Phosphate Salt of Ciproflox-acin (MDPSC). The asymmetrical part of the unit cell contains one ciprofloxacin cation, one dihydrogen phosphate anion and one water molecule. The techniques used for the characterization are single crystal X-ray diffraction and spectroscopic method (IR, UV) and thermal analysis. The molecular structure was theoretically optimized using DFT/B3LYP/6-31G(d,p) methods for ground state, and compared with experimental values. Scaled theoretical vibrational frequencies are compared with experimental values. The UV-Vis results that experimen-tally obtained are compared with the calculated electronic properties such as HOMO and LUMO energies and the MEP are also investi-gated. The vibrational frequences has been studied by comparing the characteristic bands related to the functional groups of the compound and the ciprofloxacin. Thermal properties have been investigated with TGA. Biological study of the complex against Staphylococcus aer-ous, Escherichia coli, Candida Albicans, Bacillus Subtilis, Pseudomonas aeruginosa and Aspergillus Flavus showed very strong antibac-terial activity with MIC values ranging from 512 μg mL-1 to 1 μg mL-1. The optimized complex is docked to the 5J9B, 5BMM, 5HTG, 1ZUV, 4F0V and 4YNU.Öğe Preparation, spectroscopic, X-ray crystallographic, DFT, antimicrobial and ADMET studies of N-[(4-flourophenyl)sulfanyl]phthalimide(Int Union Crystallography, 2023) Cakmak, Sukriye; Aycan, Tugba; Yakan, Hasan; Veyisoglu, Aysel; Tanak, Hasan; Evecen, MeryemN-[(4-Fluorophenyl)sulfanyl]phthalimide (C14H8FNO2S, FP) was synthesized and characterized using X-ray crystallography. It was then investigated via quantum chemical analysis using the density functional theory (DFT) approach, as well as spectrochemically using FT-IR and H-1 and C-13 NMR spectroscopy, and elemental analysis. The observed and stimulated spectra are in very good agreement for the DFT method. The in vitro antimicrobial activity of FP against three Gram-positive bacteria, three Gram-negative bacteria and two fungi were determined using the serial dilution method, and FP showed the highest anti-bacterial activity against E. coli, with a MIC of 128 mu g ml(-1). Druglikeness, ADME (absorption, distribution, metabolism and excretion) and toxicology studies were carried out to theoretically examine the drug properties of FP.Öğe Quantum Mechanical Calculations, Hirshfeld Surface Analysis, Molecular Docking, ADME and Toxicology Studies of the Ethyl 4-chloro-2-[(4-nitrophenyl)hydrazono]-3-oxobutrate Compound(Umut SARAY, 2023) Öztürk, Sefa; Aycan, Tugba; Demircioglu, Zeynep; Ersanli, Cem CüneytThe theoretical chemical activity parameters of the compound Ethyl 4-chloro-2-Öğe Spectroscopic, structural characterization and magnetic studies of Cu(II)-sulfathiazole complex with 1,10-Phenanthroline and N-(2-hydroxyethyl)-Ethylenediamine ligands(Elsevier, 2020) Ozturk, Filiz; Aycan, Tugba; Con, Ahmet HilmiCu(II)-sulfathiazole (Hstz:4-amino-N-(1,3-thiazol-2-yl) benzene sulfonamide) complex with phen (1,10-Phenanthroline) and Hydeten (N-(2-hydroxyethyl)-Ethylenediamine) has been synthesized and characterized by single crystal X-ray diffraction, IR, EPR and UV-Vis spectroscopy, thermal analysis. The [Cu(stz)(Hydeten)(Phen)].(stz)(Phen) complex crystallizes in the orthorhombic space group Pca2(1), Z = 4. The sulfathiazole anion acts as a monodentate ligand through the thiadiazole N atom contiguous to the deprotonated sulfonamide group. The trigonality factor (tau = (beta-alpha)/60) value of the copper complex is 0.14 and this value expresses having slightly distorted square pyramidal environment of the Cu(II) ions coordination. The powder EPR spectra of Cu(II) complex were recorded at room temperature and liquid nitrogen temperature. The EPR spectral analysis has led to that the ground state of the unpaired electron of copper ion isd(x2-y2). As results of the minimum inhibitory concentration (MIC) values obtained as results of the antimicrobial study for stz and complex, it was seen that the metal-stz complex was more effective than free stz. (C) 2019 Elsevier B.V. All rights reserved.Öğe Sülfametiyazol-2,2'-Bipiridin Tuzunun Yapisal ve Spektral Incelenmesi: Deneysel ve Moleküler Modelleme Çalismasi(Bitlis Eren Üniversitesi, 2020) Öztürk, Filiz; Aycan, Tugba; Çon, Ahmet HilmiBu çalismada Sülfametiyazol-2,2'-Bipiridin tuzununsentezi, spektroskopik özellikleri (IR, UV-Vis ve termal) açiklanmaktadir.Birim hücrenin asimetrik biriminde, bir sülfametiyazol, bir 2,2'-Bipiridiniçermektedir. Karakterizasyon için tek kristal X-isini kirinimi teknigikullanilmistir. 296 K' de tek kristal X-isini kirinimi sonucuna göre P21/n monoklinik uzay grubunda a = 8.658 (3) Å, b =24.686 (6) Å, c = 9.927 (4) Å, a = 90º, ß = 103.61 (3)º, ? = 90º ve Z = 4 olarakkristallendigi görülmüstür. Molekül üzerine kapsamli olarak teorik ve deneyselyapisal çalismalar FT-IR ve UV-Vis spektroskopisi ile yapilmistir. Teorikhesaplamalar ve optimize edilmis geometrik parametrelerin tümü, yogunlukfonksiyonel teorisi (DFT), B3LYP hibrit yöntemi 6-31G (d,p) baz setikullanilarak hesaplanmistir. TGA ile termal özellikler incelenmistir. KompleksinStaphylococcus aureus, Bacillus subtilis,Escherichia coli, Pseudomonasaeruginosa, Candida albicans ve Aspergillus flavus’a karsiantimikrobiyal çalismalari yapilmistir. Optimize edilmis kompleks, 5J9B, 5BMM,5HTG, 1ZUV, 4F0V ve 4YNU’ya yerlestirilerek biyolojik aktivitesi teorik olarakincelenmistir.Öğe Sülfametiyazol-2,2′-Bipiridin Tuzunun Yapısal ve Spektral İncelenmesi: Deneysel ve Moleküler Modelleme Çalışması(2020) Öztürk, Filiz; Aycan, Tugba; Çon, Ahmet HilmiBu çalışmada sülfametiyazol-2,2′-bipiridin tuzunun sentezi, spektroskopik özellikleri (IR, UV-Vis ve termal)açıklanmaktadır. Birim hücrenin asimetrik biriminde, bir sülfametiyazol, bir 2,2′-bipiridin içermektedir.Karakterizasyon için tek kristal X-ışını kırınımı tekniği kullanılmıştır. 296 K' de tek kristal X-ışını kırınımısonucuna göre P21/n monoklinik uzay grubunda a = 8.658 (3) Å, b = 24.686 (6) Å, c = 9.927 (4) Å, α = 90º, β =103.61 (3)º, γ = 90º ve Z = 4 olarak kristallendiği görülmüştür. Molekülün FT-IR ve UV-Vis spektroskopileriteorik ve deneysel olarak karşılaştırılmıştır. Teorik hesaplamalar ve optimize edilmiş geometrik parametrelerintümü, yoğunluk fonksiyonel teorisi (DFT), B3LYP hibrit yöntemi 6-31G (d,p) baz seti kullanılarak hesaplanmıştır.TGA ile termal özellikler incelenmiştir. Kompleksin Staphylococcus aureus, Bacillus subtilis, Escherichia coli,Pseudomonas aeruginosa, Candida albicans ve Aspergillus flavus’a karşı antimikrobiyal çalışmaları yapılmıştır.Optimize edilmiş kompleks, 5J9B, 5BMM, 5HTG, 1ZUV, 4F0V ve 4YNU’ya yerleştirilerek biyolojik aktivitesiteorik olarak incelenmiştir.Öğe Supramolecular Structure Constructed by Coordination Dimer of Pyromellitate Ligand(Int Union Crystallography, 2013) Aycan, Tugba; Pasaoglu, Humeyra; Kastas, Gokhan[No abstract available]Öğe Synthesis, crystal structure, spectroscopic (FT-IR, UV-Vis, EPR) and Hirshfeld surface analysis studies of Zn(II)-benzoate coordination dimer(Elsevier, 2021) Aycan, TugbaMixed ligand coordination dimer [Zn-2(BA)(4)(NA)(2)]center dot(BAH), (BAH=Benzoic acid, NA=nicotinamide), synthesized and its supramolecular architecture was investigated. The structural properties of the coordination dimer were characterized by X-ray diffraction (XRD), elemental analysis, spectroscopic methods (EPR, UV-Vis and FT-IR), thermogravimetric analysis and Hirshfeld surface analysis. The complex crystallized in the monoclinic crystal system and the P2(1)/c space group. Two benzoate anions bind to zinc metals as chelates, while the other two-benzoate anions bridge between two metals. The coordinate environment of the Zn1 atom has a nearly ideal square pyramidal geometry and the tau factor defined by Addison is 0.09. The coordination environment of the Zn2 atom has an extremely distorted (4 + 1) pseudo-square pyramidal geometry and the tau factor was found to be 0.35. Hydrogen bonds and pi center dot center dot center dot pi weak interactions form a three-dimensional supramolecular structure. IR spectroscopic studies of the complex were performed in the middle IR region, focusing mainly on the characteristic vibrations of benzoic acid and nicotinamide, taking into account ligand functional groups within the complex. The EPR spectra of Cu(II)-doped complex were investigated at room and at liquid nitrogen temperature. As a result of EPR analysis, spin hamiltonian parameters were obtained. In addition, zero field splitting parameters of the dimer-complex was obtained as D-obs = 0.60 cm(-1) and E approximate to 0. Thermogravimetric Analysis (TGA) was carried out thermal properties. 2D and 3D Hirshfeld analyses were performed in order to quantify the order and nature of intermolecular interactions in crystal network. (C) 2020 Elsevier B.V. All rights reserved.Öğe Synthesis, spectroscopic characterization, biological activities, X-ray diffraction and molecular docking studies of 2-methyl-3-(thiazol-2-ylcarbamoyl)phenylacetate(Elsevier, 2022) Cakmak, Sukriye; Aycan, Tugba; Ozturk, Filiz; Veyisoglu, AyselWe performed a different methodology for amide bond formation, the 2-methyl-3-(thiazol-2-ylcarbamoyl)phenylacetate (MTP) compound, which was prepared from the reaction of 3-acetoxy-2-methylbenzoic anhydride with thiazol-2-amine. The MTP compound was characterized with the assistance of various spectral techniques including IR, 1 H NMR, C-13 NMR, XRD and elemental analysis. The MTP has been crystallized in the monoclinic space group P2(1) /n. The ground state molecular structure (GSMS) of the optimized MTP was obtained using the DFT/B3LYP/6-31G(d,p) method. Then, intermolecular interactions for the MTP crystal were conducted by the 2D and 3D Hirshfeld analyses. Next, the DFT-optimized structure of MTP compound was used to perform molecular docking studies with the pr-teins of bacterial and fungal organisms in order to find the most preferred binding mode of ligand within the protein cavity. Druglikeness assay, ADME and Toxicology studies have been carried out to predict whether the MTP has an effective drug characteristics or not. The antimicrobial activity of the MTP was tested in terms of antibacterial and antifungal activities. The results revealed that this MTP showed the best activity against B. licheniformis among four bacterial species and A. flavus and C. utilis among five fungal species. These findings indicate that this and similar compounds with thiazole ring can be used as antibacterial agents in the future.(C) 2022 Elsevier B.V. All rights reserved.Öğe Synthesis, structural, spectral and antimicrobial activity studies of copper-nalidixic acid complex with 1,10-phenanthroline: DFT and molecular docking(Pergamon-Elsevier Science Ltd, 2020) Aycan, Tugba; Ozturk, Filiz; Doruk, Tugrul; Demir, Serkan; Fidan, Melek; Padaoglu, HumeyraThe mix-ligand coordination compound, [Cu(Nal)(Phen)(H2O)]center dot(Phen)center dot ClO4 center dot(H2O)(2) (Nal= Monoanion of nalidixic acid and Phen = 1,10Phenanthroline), was investigated by focusing on its supramolecular architecture. Structural properties of the complex were characterized by XRD, spectroscopic methods and elemental analysis. The complex has crystallized in the triclinic crystal system and P-1 space group. In the structure where the Cu (II) ion is in the center of symmetry, nalidixate anion and water molecule coordinated to Cu (II) metal through oxygen atoms while phen coordinated through nitrogen atoms. The monomer units are connected by hydrogen bonds to form supramolecular structures. The ground state molecular structure of the complex was optimized using DFT/B3LYP/LANL2DZ method, and compared with experimental X-ray geometry. The FT-IR study of the complex was carried out in the middle IR region focusing on the characteristic vibrations of the free ligands and the complex. Scaled calculated vibrational frequencies are compared with experimental values. The magnetic properties of the complex were investigated by electron paramagnetic resonance (EPR) spectroscopy. Further ultra-violet (UV)-visible spectral analysis was also performed to understand optical properties. The experimental UV-Vis data were associated with the calculated frontier molecular orbitals HOMO/LUMO and, molecular electrostatic potentials (MEP) are also investigated. Biological study of the complex against Bacillus subtilis, Staphylococcus aureus, Pseudomonas aeruginosa, Escherichia coli, Klebsiella pneumoniae, and Candida albicans showed very strong antibacterial activity with MIC values ranging from 128 mu g/ml to 1 mu g/ml concentration. The optimized complex is docked to the DNA Gyrase (3LPX) and gyrase tip IIA topoisomerase (3UC1). (c) 2020 Elsevier B.V. All rights reserved.Öğe Synthesis, XRD, spectroscopic (UV-Vis, IR, EPR) and biological evaluations of cobalt(II)-ciprofloxacin complex as antimicrobial agent: In silico molecular docking and ADME(Elsevier, 2024) Aycan, Tugba; Ozturk, Filiz; Doruk, TugrulCobalt(II)-Ciprofloxacin complex ([Co(Cip)(2)(H2O)(2)].2(H2PO4).8(H2O); Cip=Ciprofloxacin) containing phosphoric acid was synthesized and its structure was characterized by numerous analytical techniques such as FT-IR (Fourier Transform Infrared), UV-Vis (Ultraviolet-Visible), EPR (Electron Paramagnetic Resonance), TGA (Thermogravimetric Analysis), elemental analysis and SCXRD (single crystal X-ray diffraction) for structural elucidation. According to XRD data, the environment of Cobalt has octahedral geometry with ciprofloxacin ligand bonded as bidentate (keto and carboxyl group) and aqua ligand. It was revealed that the metal complex left metal oxide and other residues as the final product in the multi-step decomposition TGA curve in the range of 20-1000 degrees C. The contribution of intermolecular interactions that lead to molecular packing was analyzed using Hirshfeld surface analysis. The synthesized complex was tested for antimicrobial activity against Staphylococcus aureus, Bacillus subtilis, Escherichia coli, Klebsiella pneumoniae, Pseudomonas aeruginosa, and Candida albicans. We conducted a molecular docking study using AUTODOCK 4.2 to investigate the binding energy and interaction modes of a highly potent microbial complex with three different enzymes: S. aureus DNA gyrase (PDB ID: 2XCT), GyrA (PDB ID: 3LPX), and mycobacterium tuberculosis gyrase type IIA topoisomerase (PDB ID: 3UC1).Öğe Tereftalat ile [N-(2-Hidroksietil)-Etilendiamin] İçeren Karışık ligantlı Bakır(II) Kompleksinin Sentezi, Spektral, Termal ve Yapısal Karakterizasyonu(2020) Aycan, Tugba; Pasaoglu, Hümeyra[Cu(Hydet-en)2].(Tpht) (Tpht=Tereftalik asit dianyonu, Hydet-en=N-(2-hidroksietil)etilendiamin) kompleksi sentezlenmiştir. Kompleks tek kristal X-ışını tayini, FT-IR spektroskopisi, UV-Vis spektroskopisi, termogravimetrik analiz ve elementel analiz ile karakterize edilir. Her bir hydet-en ligandı bakır metaline iki dişli olarak koordine olurken, tpht2- anyonu ise birim hücrede serbest olarak bulunmaktadır. Bakır merkezi düzgün bir kare düzlem geometriye sahiptir. Kare düzlem geometriye sahip kompleksin ekvatoral düzlemini hydet-en ligantlarının birincil ve ikincil amin grupları oluşturmaktadır. Monomerler O-H∙∙∙O ve N-H∙∙∙O hidrojen bağlarıyla bağlanarak supramoleküler yapıyı oluşturur. Kompleksin FT-IR araştırması, orta IR bölgesi içinde gerçekleştirildi. Esas olarak tereftalik asit ve N-(2-hidroksietil)etilendiamin) ligantlarının karakteristik titreşimleri göz önünde bulundurarak kompleksin titreşimlerine odaklanıldı. TG, DTA ve DTG teknikleri kullanılarak kompleksin termal davranışları izlenmiştir.
