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Synthesis, Identification, Antioxidant, Molecular Docking, and In Silico ADME Study for Some New Derivatives Containing Thiourea Moiety
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Objective: Synthesized a series of new thiourea (TU) derivatives, tested their antioxidant activity, and investigated their expected biological activity by theoretical study (computational methods). Methods: The derivatives were made using a one-pot reaction with two steps. Initially, succinyl chloride was mixed with KSCN to make succinyl isothiocyanate. Then, primary and secondary amines were used to make TU derivatives. The theoretical studies were done by Swiss ADME and molecular docking via Genetic Optimization of Linkage Docking (GOLD). Then evaluate antioxidant activity using the DPPH scavenging method. Results: FT-IR, 1H NMR, and 13C NMR spectroscopy show the verification of all the prepared derivatives. Compounds (II), (VIII), (III), and (V) are considered good antioxidant agents compared with L-ascorbic acid as a reference. The most active protein binding sites are on derivatives (IV), (VIII), (II), and (V), respectively. Theoretically, all derivatives have excellent docking scores and good ADME properties. Discussion: Because they have two TU moieties, synthesized derivatives have better docking scores than colchicine in the 1SA0 active site. They also have good ADME properties and antioxidant activity. Conclusions: All synthesized compounds are considered good antioxidant agents. Of all the synthesized compounds, (IV) has the best results compared to colchicine, can be thought of as an excellent antibacterial agent against Escherichia coli, and is an anti-breast cancer.

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Publication Date
Tue May 12 2015
Journal Name
International Journal Of Humanities, Arts, Medicine And Sciences
SYNTHESIS, SPECTRAL, DYEING PERFORMANCE AND BIOLOGICAL ACTIVITY STUDIES OF AZO DYES COMPLEXES WITH SOME METAL IONS
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Some azo compounds were prepared by coupling the diazonium salts of amines with 2,4-dimethylphenol The structure of azo compounds were determined on the basis of elemental analyses, 1HNMR, FT-IR and UV-Vis spectroscopic techniques. Complexes of nickel(II) and copper(II) have been synthesized and characterized. The composition of complexes has been established by using flame atomic absorption, (C.H.N) Analysis, FT-IR and UV-Vis spectroscopic methods as well as conductivity magnetic susceptibility measurements. The nature of the complexes formed were studied following the mole ratio and continuous variation methods, Beer's law obeyed over a concentration range (1×10-4 - 3×10-4 M). High molar absorbtivity of the complex solutions were observ

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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Al-nahrain University Science
Synthesis, Spectroscopic and Biological Studies of Some Metal Complexes with 2,2-Diamino–N–Phenyl Hydrazo Benzene
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Publication Date
Wed Jan 12 2011
Journal Name
Al-mustansiriyah J. Sci
Synthesis, Spectroscopic and Biological Studies of 2-(N-Phenyl Dithio Carboxamide)Benzothiazole with some Metal Ions
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الوصف The synthesis of 2 (N-phenyl dithio carboxamid) benzothiazol Ligand (L) from reaction of 2-Mercaptobenzothiozol with phenylisothiocyanate using ratio 1: 1. The ligand was characterized by elemental analysis (CHN),'H-NMR, IR and UV-Vis. The complexes with bivalent ions (Ni, Cu, Zn, Cd and Hg) have been prepared and characterized. The structural diagnosis was established using IR, UV–Visible spectro photometer, molar conductivity, atomic absorption and molar ratio with selected metal ions (Ni2+, Cu2+). The complexes of (Ni, Cu) gave octahedral structural while the complexes of (Zn, Cd, Hg) gave tetrahedral structural. The study of biological activity of the ligand (L) and its complexes (Ni, Cu, Hg) in two deferent concentration (

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Publication Date
Wed Jun 10 2015
Journal Name
Journal Of The College Of Basic Education
Synthesis, characterization and antimicrobial studies of 2-(4-antipyrine azo)-4-nitroaniline with some metal ions.
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Transition metal complexes of Co(II), Ni(II), Cu(II), and Zn(II) with 2-(4-antipyrine azo)-4-nitroaniline derived from 4-aminoantipyrine and 4-nitroaniline were synthesized. Characterization of these compounds has been done on the basis of elemental analysis, electronic data, FT-IR, UV-Vis and 1HNMR, as well as magnetic susceptibility and conductivity measurements. The nature of the complexes formed were studied following the mole ratio and continuous variation methods, Beer's law obeyed over a concentration range (1×10-4 - 3×10-4 M). High molar absorbtivity of the complex solutions were observed. From the analytical data, the stoichiometry of the complexes has been found to be 1:2 (metal:ligand). On the basis of physicochemical data octa

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Publication Date
Mon Mar 27 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis of New B-adrenoceptor Blocking Agent Including 1,3,4 Thiadiazole with Expected Adrenoceptor Blocking Activity
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β-Adrenergic blocking agents, mostly comprising of β-amino alcohols, are of pharmaceutical significance and have received major attention due to their utility in the management of cardiovascular disorders including hypertension, angina pectoris, cardiac arrhythmias and other disorders related to the sympathetic nervous system. Most compounds available for clinical use belong to the aryloxypropanolamine series, which is considered the second generation of β-blocking agents. The present study includes the synthesis of compounds with an N-substituted oxypropanolamine moiety attached to the 1, 3, 4-thiadiazole derivatives. According to this information, eight compounds were synthesized and characterized by IR spectra and elemental m

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Publication Date
Thu Dec 14 2023
Journal Name
Iop Conf. Series: Earth And Environmental Science
Calculating some Powers and Traction Force for Two Plows in Primary Tillage
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Traction force and power requirement when performing primary tillage occupy the minds of almost farmers, this field research had aim to determine and calculate the pulling force of the most commonly used moldboard and chisel plows, the research conducted in silt clay loam for chisel and moldboard plows as the main factor, two depths of tillage 18 and 25 cm as a second factor and three speeds of tractor 2.55, 4.30 and 6.15 km.h-1 as a third factor. Moldboard plow recorded least traction force 7.550 kN, drawbar power 11.583 hp, power losses due to slippage 1.088 hp, power on the rear axle of the tractor 15.770 hp and brake horse power 17.495 hp. Chisel plow recorded best traction efficiency 76.217 % and total traction efficiency 68.659 %. Dep

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Publication Date
Tue Nov 01 2016
Journal Name
Iosr Journal Of Computer Engineering
Implementation of new Secure Mechanism for Data Deduplication in Hybrid Cloud
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Cloud computing provides huge amount of area for storage of the data, but with an increase of number of users and size of their data, cloud storage environment faces earnest problem such as saving storage space, managing this large data, security and privacy of data. To save space in cloud storage one of the important methods is data deduplication, it is one of the compression technique that allows only one copy of the data to be saved and eliminate the extra copies. To offer security and privacy of the sensitive data while supporting the deduplication, In this work attacks that exploit the hybrid cloud deduplication have been identified, allowing an attacker to gain access to the files of other users based on very small hash signatures of

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Publication Date
Sun Sep 30 2001
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
New Development in the Process for the Production of Polybutadiene Rubber
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Publication Date
Sun Sep 01 2024
Journal Name
Iraqi Journal Of Physics
Synthesis of PPy-MnO2 Nanocomposite for Utilization in Supercapacitor Applications
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Polypyrrole (PPy) nanocomposites were prepared using chemical oxidation and were combined with manganese oxide (MnO2) nanoparticles. The PPY-MnO2 nanocomposite was synthesized by integrating PPy nanofibers with varying volume ratio percentages of MnO2 dopant (10, 30, and 50% vol. ratio). The structural features of the PPy and PPy-MnO2 nanocomposite were investigated using X-ray diffraction (XRD).  Fourier transfor infrared (FTIR) spectroscopy was used to demonstrate the molecular structures of primary materials and the final product of PPy, MnO2, and PPy- MnO2 nanocomposites. Field Emission Scanning Electron Microscopy (FESEM) showed that the morphology of PPy consisted of a network of nanofibers. Increasing the volume ratios of ma

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Publication Date
Mon Feb 04 2019
Journal Name
Iraqi Journal Of Physics
Microscopic study of nuclear structure for some Si-isotopes using Skyrme-Hartree-Fock-method
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In this paper the nuclear structure of some of Si-isotopes namely, 28,32,36,40Si have been studied by calculating the static ground state properties of these isotopes such as charge, proton, neutron and mass densities together with their associated rms radii, neutron skin thicknesses, binding energies, and charge form factors. In performing these investigations, the Skyrme-Hartree-Fock method has been used with different parameterizations; SkM*, S1, S3, SkM, and SkX. The effects of these different parameterizations on the above mentioned properties of the selected isotopes have also been studied so as to specify which of these parameterizations achieves the best agreement between calculated and experimental data. It can be ded

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