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Synthesis, Characterization and Antimicrobial Evaluation with DFT Study of New Two-Amino-4-(4-Chlorophenyl) Thiazole Derivatives
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2-amino-4-(4-chloro phenyl)-1,3-thiazole (1) was synthesized by refluxing thiourea with para-chloro phenacyl bromide in absolute methanol. The condensation of amine compound (1)  with phenylisothiocyanate in the presence of pyridine will  produce 1-(4-(4-chlorophenyl)thiazol-2-yl)-3-phenylthiourea(2), which is  upon treatment with 2,4 dinitrophenyl hydrazine by conventional method, afforded 1- ( 4 - ( 4 – chlorophenyl ) thiazol – 2 – yl ) – 3 - phenylhydrazonamide,N' - ( 2 , 4 -dinitrophenyl) ,(3).The characterization of the titled compounds were performed utilizing FTIR spectroscopy, 1HNMR and CHNS elemental analysis, and by measurements of  their  physical properties.  The synthesized compounds had been screened for their, in vitro  preliminary antimicrobial activity against three Gram-positive bacteria: (Staph. aureus, Micrococcus luteus and  Bacillus subtilis) and three Gram-negative bacteria : (Pseud.aeruginosa, E.coli and  Proteus mirabilis) ,and two fungal strains(Candida albicans and Candida glabrata ), using a minimum  inhibitory concentration (MIC) of 100 µg\ml of  test compound, by  well diffusion method.

 The derivatives showed moderate antibacterial activity against Gram-positive Staphylococcus aureus and Bacillus subtilis & high antifungal activity against Candida glabrata and Candida albicans. Computational study was performed to calculate some of thermodynamic parameters by using density functional theory (DFT)

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Publication Date
Fri Jun 21 2024
Journal Name
Pharmacia
Synthesis and biological activity evaluation of new isatin-gallate hybrids as antioxidant and anticancer agents (in vitro) and in silico study as anticancer agents and coronavirus inhibitors
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Background: The hybrid compounds hold promise for developing novel pharmaceuticals, potentially exhibiting greater activity, mainly against viruses and cancer diseases, than their components.

Objective: In this study, researchers explored the potential synergistic effects of hybrid molecules by designing and synthesizing a series of isatin-gallate hybrids, denoted as N’-(5-substituted-2-oxoindolin-3-ylidene)-3,4,5-trihydroxybenzohydrazide (3a–d).

Methods: Isatin-gallate hybrids (3a–d) were synthesized by reacting gallic hydrazide with each of the isatin analogs (2a–d). The structures of all produced comp

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Publication Date
Sun Nov 01 2020
Journal Name
Journal Of Physics: Conference Series
Synthesis, Characterization and Biological Activity of Mixed Ligand Metal Salts Complexes with Various Ligands
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Metal (III) and (II) coordination compounds of o- phenylenediamine, oxalic acid dihydrate and 8-hydroxyquinoline were synthesized for mixed ligand complexes and characterized using FT-IR, UV-Vis and mass spectra, atomic absorption, elemental analysis, electric conductance and magnetic susceptibility measurements. In addition, thermal behavior (TGA) of the metal complexes (1-6) showed good agreement with the formula suggested from the analytical data. The stoichiometric reaction between the metal (III) and (II) ions with three various ligands in molar ratio at aqueous ethyl alchol for (1:1:1:1) (M: O-PDA: OA: 8-HQ) [where M = Cr+3, Mn+2, Co+2, Ni+2. Cu+2 and Zn+2; O-PDA = O-Phenylenediamine; OA = Oxalic acid and 8-HQ = 8-Hydroxyquinoline]. R

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Publication Date
Sun Nov 01 2020
Journal Name
Journal Of Physics: Conference Series
Synthesis, Characterization and Biological Activity of Mixed Ligand Metal Salts Complexes with Various Ligands
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Metal (III) and (II) coordination compounds of o- phenylenediamine, oxalic acid dihydrate and 8-hydroxyquinoline were synthesized for mixed ligand complexes and characterized using FT-IR, UV-Vis and mass spectra, atomic absorption, elemental analysis, electric conductance and magnetic susceptibility measurements. In addition, thermal behavior (TGA) of the metal complexes (1-6) showed good agreement with the formula suggested from the analytical data. The stoichiometric reaction between the metal (III) and (II) ions with three various ligands in molar ratio at aqueous ethyl alchol for (1:1:1:1) (M: O-PDA: OA: 8-HQ) [where M = Cr+3, Mn+2, Co+2, Ni+2. Cu+2 and Zn+2; O-PDA = O-Phenylenediamine; OA = Oxalic acid and 8-HQ = 8-Hydroxyquinoline]. R

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Publication Date
Thu Jul 18 2002
Journal Name
Phase Transitions
Designed new mesogens via Vilsmeier–Haack reagent: synthesis and phase transition study
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A new four series of 2,2′-([1,1′- phenyl or biphenyl]-4,4′-diylbis(azanediyl)) bis(N′-((E)-1-(4-alkoxyphenyl) ethylidene) acetohydrazide) [V-XI]a,b and 1,1′-(2,2′-([1,1′- phenyl or biphenyl]-4,4′-diyl bis(azanediyl)) bis- (acetyl)) bis(3-(4-ethoxyphenyl)-1H-pyrazole-4-carbalde hyde) [XII-XVIII]a,b have been synthesized by varying terminal lateral alkoxy chain length (n = 1–3, 5–8), central linkage group (phenyl or biphenyl) and induced pyrazole heterocyclic ring in the main chain. The last two series were synthesized by the cyclization of substituted acetophenone hydrazones with Vilsmeier–Haack reagent (DMF/POCl3) to produce 4-formylpyrazole derivatives. The chemical structures of the synthesized compounds were examine

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Publication Date
Thu Oct 20 2022
Journal Name
Nano Biomedicine And Engineering
DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media
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The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa

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Publication Date
Tue Aug 02 2011
Journal Name
J. College Of Education / Al-mustansiriya University
Synthesis and characterization of mixed ligand complexes of some metals with ( L- phenylalanine and nicotinamide)
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This paper presents the synthesis and study of some new mixed-ligand complexes containing nicotinamide(C6H7N2O) symbolized (NA) and phenylalanine (C9H11NO2)symbolized (pheH)] with some metal ions. The resulting products were found to be solid crystalline complexes which have been characterized by :Melting points, Solubility, Molar conductivity. determination the percentage of the metal in the complexes by flame(AAS), magnetic susceptipibility, Spectroscopic Method [FT-IR and UV-Vis]. The proposed structure of the complexes using program , chem office 3D(2006) . The general formula have been given for the prepared complexes : [M(NA)2(phe)]cl M(II): Mn(II) ,Co(II) , Ni(II) , Cu(II) , Zn(II) , Cd(II) & Hg(II)). NA = Nicotinamide= C6

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Publication Date
Sun Jan 01 2012
Journal Name
Al-mustansiriya J. College Of Education
Synthesis and characterization of mixed ligand complexes of some metals with ( L- phenylalanine and nicotinamide)
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This paper presents the synthesis and study of some new mixed-liagnd complexes containing nicotinamide(C6H7N2O) symbolized (NA) and phenylalanine (C9H11NO2)symbolized (pheH)] with some metal ions. The resulting products were found to be solid crystalline complexes which have been characterized by :Melting points, Solubility, Molar conductivity. determination the percentage of the metal in the complexes by flame(AAS), magnetic susceptipibility, Spectroscopic Method [FT-IR and UV-Vis]. The proposed structure of the complexes using program , chem office 3D(2006) . The general formula have been given for the prepared complexes :[M(NA)2(phe)]cl M(II): Mn(II) ,Co(II) , Ni(II) , Cu(II) , Zn(II) , Cd(II) & Hg(II) . NA = Nicotinamide= C6H7N2O Phe -

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Publication Date
Sun Dec 01 2024
Journal Name
Baghdad Science Journal
Spectrophotometric determination of 4-ethylphenol using cloud point extraction in different water samples
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تصف هذه الدراسة تطوير تقنية سهلة ورخيصة ودقيقة وسريعة لقياس 4-اثيل فينول وتنطوي الطريقة الأولية على تحويل -3 نيترو انيلين إلى ملح ديازونيوم ثم التفاعل مع 4 - إثيل فينول في وسط قلوي.المعقد المتكون هو أصفر اللون وله امتصاص عند اعلى طول موجي عند 426 nm. ويتبع قانون بير في مدى خطي قدره 5-12 μg mL-1 مع معامل ارتباط قدره 0.994 وامتصاص مولاري 6.0024x10^3  L.mol-1.cm-1  وتم استُخدِام تقنية نقطة السحابة لقياس كميات قليلة جدا من الفينول باس

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Publication Date
Tue Jan 01 2019
Journal Name
Baghdad Science Journal
Synthesis of new five-membered hetrocyclic compounds from 2-furfuryl mercaptan derivative and evaluation of their biological activity
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiomet

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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 and Antibacterial Activity of bis Heterocyclic Derivatives of 1,3,4-thiadiazole
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The Chemistry of heterocyclic sulphur and nitrogen containing compounds have a great role in the  field of scientific studies, The 2-amino 5-mercapto-1,3,4-thiadiazole ring for instance, has gained more importance in recent years because  they are considered as potent biologically active nucleus. In this study disulfide derivative can be obtained by oxidation with hydrogen peroxide of thiol group of the heterocyclic 2-amino 5-mercapto-1,3,4-thiadiazole ring to obtain compound (3) with expected antibacterial  activity. In order to use it as a diazo component to prepare some new bis azo compounds as possible antibacterial  agents, the reaction of two primary amino groups on both sides of disulfide dimer with sodium nitr

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