1,721,005 research outputs found
Synthesis, alpha-glucosidase inhibition and in silico studies of some 4-(5-fluoro-2-substituted-1H-benzimidazol-6-yl)morpholine derivatives
No full textemirik, mustafa/0000-0001-9489-9093In this study, a new series of 4-(5-fluoro-2-substituted-1H-benzimidazol-6-yl)morpholine derivatives has been synthesized and screened for their alpha-glucosidase inhibitory potential. All molecules showed a considerable alpha-glucosidase inhibitory potential with IC50 values ranging from 20.46 +/- 0.21 to 0.18 +/- 0.01 mu g/mL when compared with the acarbose (IC50 = 8.16 +/- 0.12 mu g/mL) as the standard. Compound 4 k having methoxy group on phenyl ring had the highest inhibitory effect with IC50 = 0.18 +/- 0.01 mu g/mL value among the examined compounds. Electron-donating groups such as methyl and methoxy on the phenyl ring played an important role in the inhibition. Also, the Lineweaver-Burk plots analysis displayed that the inhibition type of 4k was the competitive mode like acarbose as standard. in silico studies were also performed to explore the binding interaction of the most active compound
Potential therapeutic effect of turmeric contents against SARS-CoV-2 compared with experimental COVID-19 therapies: in silico study
No full textemirik, mustafa/0000-0001-9489-9093Inspired by the 'There is no scientific evidence that turmeric prevents COVID-19' statement made by WHO, the protective or therapeutic potential of the compounds in turmeric contents was investigated against COVID-19 with in silico methodology. the drugs used for experimental COVID-19 therapies were included in this study using the same method for comparison with turmeric components. the 30 turmeric compounds and nine drugs were performed in the docking procedure for vital proteins of COVID-19. With evaluations based on docking scores, the Prime MMGBSA binding free energy and protein-ligand interactions were identified in detail. the 100 ns MD simulations were also performed to assess the stability of the ligands at the binding site of the target proteins. the Root Mean Square Deviation (RMSD) is used to obtain the average displacement for a particular frame concerning a reference frame. the results of this study are suggesting that turmeric spice have a potential to inhibit the SARS-CoV-2 vital proteins and can be use a therapeutic or protective agent against SARS-CoV-2 via inhibiting key protein of the SARS-CoV-2 virus. the compound 4, 23 and 6 are the most prominent inhibitor for the main protease, the spike glycoprotein and RNA polymerase of virus, respectively. the MD simulation validated the stability of ligand-protein interactions. the compactness of the complexes was shown using a radius of gyration. ADME properties of featured compounds are in range of 95% drug molecules. It is hoped that the outputs of this study will contribute to the struggle of humanity with COVID-19
Synthesis, in vitro urease inhibition and molecular docking studies of some novel quinazolin-4(3H)-one derivatives containing triazole, thiadiazole and thiosemicarbazide functionalities
No full textemirik, mustafa/0000-0001-9489-9093A new series of quinazolinone derivatives containing triazole, thiadiazole, thiosemicarbazide functionalities was synthesized and then screened for their in vitro urease inhibition properties. Most of the compounds showed excellent activity with IC50 values ranging between 1.88 +/- 0.17 and 6.42 +/- 0.23 mu g/mL, compared to that of thiourea (IC50 = 15.06 +/- 0.68) and acetohydroxamic acid (IC50 = 21.03 +/- 0.94), as reference inhibitors. Among the synthesized molecules, compounds 5c, 5e and 5a showed the best inhibitory effect against urease enzyme with IC50 values of 1.88 +/- 0.17 mu g/mL, 1.90 +/- 0.10 and 1.96 +/- 0.07 mu g/mL, respectively. Moreover in order to give better understanding of the inhibitory activity of synthesized compounds, molecular docking studies were applied at the target sites of jack bean urease enzyme (JBU). Their binding poses and energy calculations were analyzed using induced fit docking (IFD) and prime-MMGBSA tool. Binding poses of studied compounds were determined using induced fit docking (IFD) algorithms
Synthesis of novel Azol-beta-lactam derivatives starting from phenyl piperazine and investigation of their antiurease activity and antioxidant capacity comparing with their molecular docking studies
No full textemirik, mustafa/0000-0001-9489-9093; BAYRAK, Hacer/0000-0001-5843-8716; Mermer, Arif/0000-0002-4789-7180This study reports the synthesis, biological investigation and molecular docking of novel beta-lactam derivatives bearing 1,3,4-thiadiazole and 1,3,4-oxadiazole ring system. the synthesized compounds were evaluated for in vitro antiurease activity and antioxidant capacity. Almost all compounds showed excellent antiurease activity compared to thiourea, standard drug. Also, in silico ADME (absorption, distribution, metabolism, elimination) prediction and molecular docking studies were performed. (C) 2019 Elsevier B.V. All rights reserved.Scientific and Technological Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [115Z770]The support was provided by Scientific and Technological Research Council of Turkey (TUBITAK, No. 115Z770)
Acetate bridged dinuclear Cu(II) complexes with ferrocene based benzimidazol ligands: Synthesis, spectroscopy, electrochemistry, DFT calculations and catecholase activity
No full textemirik, mustafa/0000-0001-9489-9093; KARAOGLU, Kaan/0000-0003-3265-8328; KARAOGLU, Kaan/0000-0003-3265-8328Two new benzimidazole ligands, 1-[(E)-ferrocenylmethylidenehydrazino]-2-{5,6-dichloro-2-[(o-chloro-phenyl)methyl]-1,3-diaza-1H-inden-1-yl}-1-ethanone (1) and 1-[(E)-ferrocenylmethylidenehydrazino]-2-{2-[p-(trifluoromethyl)phenyl]-1,3-diaza-1H-inden-1-yl}-1-ethanone (2), and their copper(II) complexes (1a, 2a) have been prepared and characterized by IR, UVVis, NMR, TG/DTA and MALDI-TOF mass spectrometry. DFT-based molecular orbital energy calculations and the electrochemical behavior of the compounds have been also studied to explain the redox potentials of the compounds. the catecholase-mimetic activities of the complexes have been investigated by monitoring the formation of 3,5-di-tert-butyl-benzoquinone from 3,5-di-tert-butylcatechol. the catalytic activity of 1a is slightly lower than that of 2a, and the correlation between catalytic activity and electrochemical behaviors of the compounds has been established. (C) 2016 Elsevier Ltd. All rights reserved.Research Fund of Recep Tayyip Erdogan University (Rize/Turkey)Recep Tayyip Erdogan University [2011.102.02.1]This work was supported by the Research Fund of Recep Tayyip Erdogan University, Project No: 2011.102.02.1 (Rize/Turkey). the numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA Resources)
New 1,3,4-thiadiazol derivatives: Synthesis, computational study and X-Ray
No full textemirik, mustafa/0000-0001-9489-9093In this study, 4-hydroxyphenyl-3H-1,2,4-triazol-3-one derivatives (la-d), cyanomethoxyphenyl-3-alkyl/aryl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-acetonitriles (2a-d) and bis amino-1,3,4-thiadiazol-5-alkyl/aryl-2,4-dihydro-3H-1,2,4-triazol-3-one (3a-d) were synthesized. the new compounds were characterized by elemental analyses, IR, H-1 NMR, C-13 NMR and mass spectral studies. the molecular structure of compound 2c was determined by X-ray diffraction. Vibrational data, H-1 NMR and C-13 NMR chemical shifts of compound 3 b were obtained by DET/B3LYP/6-311++G(d,p) method and theoretical spectral data were compared with the experimental ones. Furthermore, Gauswiev 5.0 was used to visualize the results of the computation MEP surface for compound 3 b. (C) 2020 Elsevier B.V. All rights reserved
Synthesis and molecular docking studies of novel triazole derivatives as antioxidant agents
No full textemirik, mustafa/0000-0001-9489-9093A series of 1,2,4-triazole and 1,2,4- thiadiazole derivatives were prepared starting from ethyl 4-(3-methyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoate. Firstly, both ethyl ester groups were simultaneously transformed into hydrazide groups, then into thiosemicarbazide groups using both microwave-assisted and conventional methods. the latter products were interacted with NaOH and H2SO4 to form ring assemblies containing two 1,2,4-triazole and 1,3,4-thiadiazole fragments, respectively. Antioxidant activities of the synthesized compounds were determined with CUPRAC, ABTS, and DPPH assays. Most of the compounds showed significant antioxidant activity and especially, compound 3 exhibited very good SC50 value for DPPH method and compound 3, 4a, 5a exhibited very high scavenging activity to the ABTS method. in addition, the in silico analysis was carried out with the synthesized derivatives to understand the mode of interaction with superoxide dismutase (SOD) and human tyrosine kinase using docking protocols in order to find out the most active antioxidant drug having high inhibitory activity in cancer.Scientific and Technical Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [112T640]The authors gratefully acknowledge the financial support from the Scientific and Technical Research Council of Turkey (TUBITAK) through Project 112T640
An unsymmetrical ferrocene based azine and its Cu(II) complex: Spectroscopy, crystal structure, electrochemistry and DFT calculations
No full textKARAOGLU, Kaan/0000-0003-3265-8328; KARAOGLU, Kaan/0000-0003-3265-8328; emirik, mustafa/0000-0001-9489-9093An unsymmetrical ferrocenyl-substituted azine ligand and its Cu(II) complex have been prepared in this study. the redox active ferrocene-based azine ligand was obtained by condensation of 2-methanehydrazonoylphenol and ferrocenecarboxaldehyde. Structures of the ligand and its Cu(II) complex have been characterized by IR, UV-vis, NMR, X-ray, magnetic measurements and TG techniques. Redox behaviors of the ligand and its Cu(II) complex have been investigated by cyclic voltammetry. Structural parameters and spectroscopic properties of the azine ligand containing ferrocenyl unit and its Cu(II) complex were calculated by DFT and TD-DFT/CPCM methods and compared with the experimental results. (C) 2014 Elsevier B.V. All rights reserved.Research Fund of Recep Tayyip Erdogan UniversityRecep Tayyip Erdogan University [2011.102.02.1]This work was supported by the Research Fund of Recep Tayyip Erdogan University, Project No: 2011.102.02.1 (Rize/Turkey). the numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA Resources)
Molecular docking studies and synthesis of novel bisbenzimidazole derivatives as inhibitors of alpha-glucosidase
No full textemirik, mustafa/0000-0001-9489-9093; Ozil, Musa/0000-0002-1980-1364A series of bisbenzimidazole derivatives starting from o-phenylenediamine and 4-nitro-o-phenylenediamine were prepared with oxalic acid. Most of the reactions were conducted using both the microwave and conventional methods to compare yields and reaction times. the operational simplicity, environmental friendly conditions and high yield in a significantly short reaction time were the major benefits. All substances' inhibitory activities against alpha-glucosidase were evaluated. the results may suggest a significant role for the nature of bisbenzimidazole compounds in their inhibitory action against alpha-glucosidase. They showed different range of alpha-glucosidase inhibitory potential with IC50 value ranging between 0.44 +/- 0.04 and 6.69 +/- 0.01 mu M when compared to the standard acarbose (IC50, 13.34 +/- 1.26 mu M). This has described a new class of alpha-glucosidase inhibitors. Molecular docking studies were done for all compounds to identify important binding modes responsible for inhibition activity of alpha-glucosidase. (C) 2016 Elsevier Ltd. All rights reserved.Scientific and Technical Research Council of Turkey (TUBITAK)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [113Z902]The authors gratefully acknowledge the financial support from the Scientific and Technical Research Council of Turkey (TUBITAK) through Project 113Z902
Synthesis, structural and biochemical activity studies of a new hexadentate Schiff base ligand and its Cu(II), Ni(II), and Co(II) complexes
No full textemirik, mustafa/0000-0001-9489-9093A new Schiff base ligand (H2L) and its metal complexes have been prepared and characterized by elemental analysis, magnetic moment and spectral studies. the comparative in-vitro antimicrobial activities against various pathogens with reference to known antibiotics activity under the standard control of different concentrations revealed that the metal complexes (6-8) showed enhanced antimicrobial activities in general as compared to free ligand. As an exception, the free ligand showed better activity against Trichoderma. the antifungal activity experiments were performed in triplicate. the order of biochemical activity for metal complexes were observed as in the following. CuL > CoL > NiL, which is exactly same as the order of stability constants of these complexes. Additionally, we performed DFT and TD-DFT calculation for free ligand and Cu(II) complex to support the experimental data. the geometries of the Cu(II) complex have been optimized using the B3LYP level of theory. the theoretical calculations confirm that the copper (II) center exhibits a distorted square pyramidal geometry which is favored by experimental results. (C) 2015 Elsevier B.V. All rights reserved.Karadeniz Technical University Research Fund [8665]The authors are very grateful to Karadeniz Technical University Research Fund for providing financial support (project no. 8665). the numerical calculations reported in this paper were performed at TUBITAK ULAKBIK High Performance and Grid Computing Center (TRUBA Resources)
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