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Chemical and structural data of (1, 2, 3-triazol-4-yl) pyridine-containing coordination compounds
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The data presented in this paper are related to the research article entitled “Novel dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal(II) coordination compounds of seven transition metals (Mn, Fe, Co, Ni, Cu, Zn and Cd)” (Conradie et al., 2018) [1]. This paper presents characterization and structural data of the 2-(1-(4-methyl-phenyl)-1H-1,2,3-triazol-1-yl)pyridine ligand (L2 ) (Tawfiq et al., 2014) [2] as well as seven dichloro(bis{2- [1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal (II) coordination compounds, [M(L2 )2Cl2], all containing the same ligand but coordinated to different metal ions. The data illustrate the shift in IR, UV/VIS, and NMR (for diamagnetic complexes) peaks when L is coordinated to the metals, as well as the influence of the different metals on the peak positions. Solid state structural data is presented for M ¼ Ni and Zn, while density functional theory calculated energies, structures and optimized coordinates

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Publication Date
Sat Sep 23 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Spectrophotometric Determination of Nirite By The Diazotization Coupling With Aniline and 4,6 Dihydroxy-2 Mercaptopyrimidine
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A direct  spectrophotometric method  has  been  developed  for  the

determination of nitrite  in aqueous  solution.  The method  is based on the  reaction  of  the nitritw  ion with an acidified  anline  solution from diazonium  cation   , which   is   subsequently  coupled   Â·with  4,6   - dihydroxy- 2- mercapto  pyrimidine to from yellow colored  and water

- soluble  intense  azo dye  with maximum  absorption at  416nm  . A

graph  of  absorbance  versus  concentration  shows   that  Bee's

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Publication Date
Tue May 10 2011
Journal Name
Al-qadisiyah Journal For Science
Synthesis and Characterization of 2-amino -5-phenyl-1,3,4-Oxadiazole Complexes with Selected Metal Ions.
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The new bidentate ligand 2-amino-5-phenyl-1,3,4-oxadiazole (Apods) was prepared by the reaction of benzaldehyde semicarbazone with bromine and sodium acetate in acetic acid gave. The prepared ligand was identified by Microelemental Analysis, FT.IR, UV-Vis and 1HNMR spectroscopic techniqes. Treatment of the prepared ligand with the following selected metal ions (MnII, CoII, NiII, CuII and ZnII) in aqueous ethanol with a 1:2 M:L ratio, yielded a series of complexes of the general formula [M(L)2Cl2].The prepared complexes were characterized using flame atomic absorption, (C.H.N)Analysis, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. Chloride ion content was also evaluated by Mohr metho

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Publication Date
Thu Aug 08 2024
Journal Name
New Materials, Compounds And Applications
MOLECULAR MODELLING AND THEORETICAL DESIGN OF NOVEL NIRMATRELVIR DERIVATIVES AS SARS-COV-2 ENTRY INHIBITORS
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The pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi

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Publication Date
Sat Nov 04 2023
Journal Name
Iraqi Journal Of Pharmaceutical Sciences( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization, Anti-Inflammatory, and Antimicrobial Evaluation of New 2-Pyrazolines Derivatives Derived from Guaiacol
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Abstract:         Chalcones were used to synthesis series of 2-pyrazoline derivatives and evaluated their antimicrobial and anti-inflammatory activities        (E)-1,3-diphenylprop-2-en-1-one (1-5) were synthesized by Claisen-Schmidt Condensation method through the reaction of acetophenone with five various para substituted benzaldehyde in presence of KOH, the reaction monitoring by TLC and the result intermediates were checked by melting point and FT-IR Various 2-Pyrazoline derivatives were prepared by one pot reaction that involved the refluxing of (E)-1,3-diphenylprop-2-en-1-one (1–5) and Hydrazine monohydrate in the presence of glacial acetic acid for 24 hours at a temperature of (45–50) °C fo

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Publication Date
Thu Sep 19 2024
Journal Name
Turkish Computational And Theoretical Chemistry
In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the P

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Publication Date
Tue Oct 02 2018
Journal Name
Iraqi Journal Of Physics
Nonlinear optical properties of polymer [PMMA] thin films doped with dye lasing compounds, Rhodamine 6G and Acriflavine in chloroform solvent by using dip coating method
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The fluorescence emission of Rhodamine 6G (R6G) and Acriflavine dyes in PMMA polymer have been studied by changing the irradiation and exposure time of laser light to know the effect of this parameter. It was found that the fluorescence intensity decreases in the polymer samples doped dyes as the exposure time increases and then reaches stabilization at long times, this behavior called photobleaching, which have been shown in liquid phase less than solid phase. Using 2nd harmonic with wavelength 530 nm laser, the photobleaching effect in the two dye-doped polymers different solvent but same was studied. It was observed that photobleaching of by different solution and by using dip spin coating the photobleaching seem in liquid phase

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Publication Date
Tue Oct 02 2018
Journal Name
Iraqi Journal Of Physics
Nonlinear optical properties of polymer [PMMA] thin films doped with dye lasing compounds, Rhodamine 6G and Acriflavine in chloroform solvent by using dip coating method
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The fluorescence emission of Rhodamine 6G (R6G) and Acriflavine dyes in PMMA polymer have been studied by changing the irradiation and exposure time of laser light to know the effect of this parameter. It was found that the fluorescence intensity decreases in the polymer samples doped dyes as the exposure time increases and then reaches stabilization at long times, this behavior called photobleaching, which have been shown in liquid phase less than solid phase. Using 2nd harmonic with wavelength 530 nm laser, the photobleaching effect in the two dye-doped polymers different solvent but same was studied. It was observed that photobleaching of by different solution and by using dip spin coating the photobleaching seem in liquid phase more

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Publication Date
Thu Jan 01 2015
Journal Name
Chemistry And Materials Research
Synthesis, Physico-Chemical and Antimicrobial Activities Co(II),Ni (II) ,Cu(II), Zn(II),Cd(II) and Hg(II) Mixed- Ligand Complexes of L- Alanine and Trimethoprim Antibiotic
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The Co (II), Ni (II) ,Cu(II), Zn(II) ,Cd(II) and Hg(II) complexes of mixed of amino acid (L-Alanine ) and Trimethoprim antibiotic were synthesized. The complexes were characterized using melting point, conductivity measurement and determination the percentage of the metal in the complexes by flame (AAS). Magnetic susceptibility, Spectroscopic Method [FTIR and UV-Vis]. The general formula have been given for the prepared mixed ligand complexes [M(Ala)2(TMP)(H2O)] where L- alanine (abbreviated as (Ala ) = (C5H9NO2) deprotonated primary ligand, L- Alanine ion .= (C5H8NO2 -) Trimethoprim (abbreviated as (TMP ) = C10H11N3O3S M(II) = Co (II),Ni(II) ,Cu(II), Zn(II) ,Cd(II) and Hg(II). The results showed that the deprotonated L- Alanine by KOH (Ala

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Publication Date
Thu Oct 01 2009
Journal Name
Iraqi Journal Of Physics
تأثیر التطعیم بأیونات النیودیمیوم الفعالة Nd+3 على طیف الفلورة لزجاج التلیریت TeO2
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In the present work, the fabrication techniques of type of Nd +3-glass laser active
media : namely, Neodymium- Tellurite glass, where the glass system(TeO2(1-x) - BaOZnO-
Nd2O3x) for values of (X=1,1.5,2,2.5,3,3.5 wt%) was used.
Measurements have been taken for the signal of fluorescence spectrum of Nd+3- glass
samples. The fluorescence spectrum, for one of the samples, has been taken, after the
sequences of polishing for the out surface.
The results give signal of fluorescence spectrum for the samples. Intensity of the peak of
the signal increases with Nd +3 concentration. The fluorescence at (l=1.06 mm) for one
of the samples has been detected and the fluorescence line width was (100 cm-1). The
cross section

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Publication Date
Mon Apr 24 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Estimate AR(3) by Using Levinson-Durbin Recurrence & Weighted Least Squares Error Methods
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In this study, we investigate about the estimation improvement for Autoregressive model of the third order, by using Levinson-Durbin Recurrence (LDR) and Weighted Least Squares Error ( WLSE ).By generating time series from AR(3) model when the error term for AR(3) is normally and Non normally distributed and when the error term has ARCH(q) model with order q=1,2.We used different samples sizes and the results are obtained by using simulation. In general, we concluded that the estimation improvement for Autoregressive model for both estimation methods (LDR&WLSE), would be by increasing sample size, for all distributions which are considered for the error term , except the lognormal distribution. Also we see that the estimation improve

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