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DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2‑[(E)‑[4‑(dimethylamino) phenyl]methyleneamino]phenol
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The biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base ( HL1) acts as a primary ligand whereas, anthranilic acid ( HL2), 2-nitroaniline ( HL3), alanine ( HL4) and histidine ( HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic acid. The DFT computations for these compounds were made to understand the bonding mode by a GAUSSIAN 09 program. Moreover, a docking analysis using Autodock 4.2 software package was carried out against the tyrosine kinase receptor (PDB ID: 1M17). In addition, QSAR investigation was also performed to understand the biological potency of the ligand.

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Publication Date
Fri Sep 01 2023
Journal Name
Iraqi Journal Of Physics
Study the Electronic and Spectroscopic Characteristics of p-n Heterojunction Hybrid (Sn10O16/C24O6) via Density Functional Theory (DFT)
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The electronic characteristics, including the density of state and bond length, in addition to the spectroscopic properties such as IR spectrum and Raman scattering, as a function of the frequency of Sn10O16, C24O6, and hybrid junction (Sn10O16/C24O6) were studied. The methodology uses DFT for all electron levels with the hybrid function B3-LYP (Becke level, 3-parameters, Lee–Yang-Parr), with 6-311G (p,d)  basis set, and Stuttgart/Dresden (SDD) basis set, using Gaussian 09 theoretical calculations. The geometrical structures were calculated by Gaussian view 05 as a supplementary program. The band gap was calculated and compared to the measured valu

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Publication Date
Sat Dec 30 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Anodic and Cathodic preparation of MnO2/Co2O3 Composite Electrode Anodes for Electro-Oxidation of Phenol
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   The economical and highly performed anode material is the critical factor affecting the efficiency of electro-oxidation toward organics. The present study aimed to detect the best conditions to prepare Mn-Co oxide composite anode for the electro-oxidation of phenol. Deposition of Mn-Co oxide onto graphite substrate was investigated at 25, 30, and 35 mA/cm2 to detect the best conditions for deposition.  The structure and the crystal size of the Mn-Co oxide composite electrode were examined by using an X-Ray diffractometer (XRD), the morphological properties of the prepared electrode were studied by scanning electron microscopy (SEM) and Atomic force microscopy (AFM) techniques, and the chemical composition of the various

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Publication Date
Wed May 01 2019
Journal Name
Russian Journal Of Electrochemistry
Preparation and Characterization of Graphite Substrate Manganese Dioxide Electrode for Indirect Electrochemical Removal of Phenol
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Manganese dioxide rotating cylinder electrode prepared by anodic deposition on a graphite substrate using MnSO4 solution in the presence of 0.918 M of H2SO4. The influence of different operational parameters (MnSO4 concentration, current density, time, and rotation speed) on the structure, and morphology of MnO2 deposit film was examined widely. The structure and crystal size determined by X-ray diffraction (XRD), the morphology examined by scanning electron microscopy (SEM) and atomic force microscopy (AFM) techniques. The γ-MnO2 obtained as the main product of the deposition process. It found that the four parameters have a significant influence on the structure, morphology, and roughness of the prepared MnO2 deposit. The crystal size in

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Publication Date
Mon Feb 28 2022
Journal Name
Structural Chemistry
Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: A DFT study
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Abstract<p>The sensitivity of SnO<sub>2</sub> nanoparticles/reduced graphene oxide hybrid to NO<sub>2</sub> gas is discussed in the present work using density functional theory (DFT). The SnO<sub>2</sub> nanoparticles shapes are taken as pyramids, as proved by experiments. The reduced graphene oxide (rGO) edges have oxygen or oxygen-containing functional groups. However, the upper and lower surfaces of rGO are clean, as expected from the oxide reduction procedure. Results show that SnO<sub>2</sub> particles are connected at the edges of rGO, making a p-n heterojunction with a reduced agglomeration of SnO2 particles and high gas sensitivity. The DFT results are in</p> ... Show More
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Publication Date
Sun Jun 11 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis, Characterization and Investigation the Antibacterial Activity of New Heterocyclic Compounds Derived From 4-(4`-methoxy benzoyloxy) benzaldehydethiosemicarbazone
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  4-Thiazolidinone were synthesized by three steps,the reaction of ansoyl chloride with 4hydroxy benzaldehyde to give 4-(4`-methoxy benzoyloxy) benzaldehyde[I].The reaction of later compound with thiosemicarbazideled to formation thiosemicarbazon [II] and the reacted thiosemicarbazone with chloro acetic acid in CH3CO2Na medium to yield 4- thiazelidinone compound[III].The 4-thiazolidinone [III]was used as a key intermediates to synthesis new compounds, compound[IV] synthesized from the reaction [III] with acetic anhydride, while the reaction of compound [III] with amines to yield azo compound[V]a,b,c. The azo compound reacted with benzoyl chloride or anisole chloride in basic medium to get a new esters compound[VI]a,b. Also, synthesi

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Publication Date
Fri Sep 29 2017
Journal Name
Asian Journal Of Chemistry
Synthesis, Characterization of p-Nitrophenyl azo-β-Naphthyl- (4-Azobenzoic acid)-4-benzoate and its PVA-Grafting Polymer
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An aromatic ester containing two azo groups namely p-nitro phenyl azo-β-naphthyl-(4'-azobenzoic acid)-4-benzoate was synthesized by esterfiaction of 4,4'-azo dibenzoic acid with p-nitro phenyl azo-β-naphthol. Synthesized ester was characterized by CHN-Elemental analysis, FTIR, 1H NMR and 13C NMR. A modified PVA polymer was obtained by grafting 10 g of PVA-polymer via partial esterification with (2, 3, 4 g) p-nitro phenyl azo-1-naphthyl-4-azobenzoic acid)-4-azo benzoate. Grafting PVA-polymer behaviours was studied, by physical measurements (solubility, swelling), thermal properties (DSC) and tensile.

Publication Date
Thu Mar 01 2018
Journal Name
Journal Of Engineering
Synthesis and Characterization of Nanocrystalline Aluminophosphate AlPO4-5 Molecular Sieve
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Nanocrystalline aluminophosphate AlPO4-5 molecular sieves were synthesized by hydrothermal method (HTS). Synthesis parameters like time and temperature of crystallization were investigated. Type of template (R) and ratio of R/P2O5 were studied also. Characterization of the synthesized AlPO4-5 were done by powder X-ray diffraction (XRD), scanning electron microscopy (SEM/EDX), Fourier transform infrared (FTIR), differential scanning calorimetry-thermogravimetry analysis (DSC-TGA), and N2 adsorption-desorption BET analysis. XRD patterns results showed excellent crystallinity for two types of templates, di-n-propylamine (DPA) and tetrapropyl ammonium hydroxide (TPAOH) f

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Publication Date
Thu Mar 11 2021
Journal Name
Annals Of Tropical Medicine & Public Health
Morphological and Molecular Study of Biofilm Formation by Enterobacter cloacae
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Publication Date
Fri Jan 01 2021
Journal Name
Annals Of Tropical Medicine And Public Health
Morphological and Molecular Study of Biofilm Formation by Enterobacter cloacae
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Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
Molecular Identification of Aspergillus fumigatus Using ISSR and RAPD Markers
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The aim of this stud to isolate and identified of A. fumigatus from different sources and study the genetic diversity among these isolates by using RAPD and ISSR markers.Collected 20 samples from 7samples were isolated A. fumigatusisolates were characterized depending on its morphological, then extracted DNA from its.RAPD markersrandomly bandingwith sitesof genome more than ISSR markers where the primer OPN-07 achieved discriminative power (19.1) and 43 bands, while ISSR6 achieved discriminative power (17.1) with 32 bands.ISSR were more efficiency in specific binding then RAPD, ISSR primers has great a binding to production unique band, when 9 primers from 01 primers, ISSR9 was produce (5) unique bands, while RAPD markers was low ability

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