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Synthesis, Characterization, Molecular Docking, ADMET Study, and Antimicrobial Evaluation of New Mannich Bases of Isatin–Thiazole Imine Bases
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Background: The isatin molecule is present in many natural substances, including plants and animals, and is used to prepare compounds with various biological activities. Objectives: To synthesize a new series of isatin derivatives with the expectation that they will have antimicrobial activity. Methods: Thiazole Schiff bases were synthesized from various Mannich bases of isatin to evaluate their antimicrobial properties. Initially, Mannich bases (2a–e) were synthesized by reacting isatin with formaldehyde and different secondary amines. Subsequently, they were treated with 2-aminothiazole to yield the final compounds (3a–e). Spectroscopic characterization was done via FT-IR and 1H-NMR. The antimicrobial screening was conducted on all derivatives. Molecular docking and ADMET analysis were performed on the final compounds, comparing them with standard drugs (ciprofloxacin and fluconazole). Results: The antimicrobial activity was assessed on two Gram-positive bacteria, Staphylococcus aureus and Bacillus licheniformis; two Gram-negative bacteria, Escherichia coli and Acinetobacter baumannii; and one fungus species, Candida albicans. Molecular docking has recorded higher docking scores for 3d and 3e compared to ciprofloxacin and fluconazole. The virtually active molecules showed an adequate drug-like profile and desired pharmacokinetic properties in the ADMET analysis. Conclusions: Most derivatives displayed significant antimicrobial activity, with compound 3e being the most active, followed by compound 3b. Molecular docking revealed higher scores for compound 3e compared to fluconazole and for compounds 3d and 3e compared to ciprofloxacin. ADMET analysis of compound 3e showed excellent absorption, consistent with its strong GIT absorption.

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Publication Date
Mon Jan 01 2018
Journal Name
Pakistan Entomologist
Taxonomic and molecular study of the widow spider genus Latrodectus Walckenaer, 1805 (Araneae: Theridiidae) in Iraq
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The genus Latrodectus Walckenaer, 1805 (Araneae: Theridiidae) is a worldwide distribute genus (Graudins et al., 2001), it includes a group of species commonly referred to as widow spiders. It's considered a taxonomically complex genus as the status of several forms had not been properly evaluated and specific boundaries are not well defined or understood (Levi, 1959; 1967; Garb et al., 2001), therefore, in multiple cases, populations has been uncritically referred to as different taxa. Discriminating between Latrodectus species using morphology has always been problematic (Levi, 1983), it is difficult taxonomically and readily separated from members of other Theridiid genera (Mirshamsi, 2005). The Genus Asagena Sundevall, 1833 was revalidat

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Publication Date
Fri Jul 28 2023
Journal Name
The Journal Of Physical Chemistry A
Tubular Magnetic Shielding Scan (TMSS): A New Technique for Molecular Space Exploration. (i) The Case of Aromaticity of Benzene and [<i>n</i>]Paracyclophanes
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Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs a

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Publication Date
Sun Apr 01 2018
Journal Name
Research Journal Of Pharmaceutical, Biological And Chemical
Synthesis and characterization of azo dyes ligands complexes with Ni (II) and Cu (II) and studies their industrial and bacterial application
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1-[4-(4-Acetyl-2-hydroxy-phenylazo)-phenyl]-ethanone (L1) and 1-[3-Hydroxy-4(4-nitro-phenylazo)-phenyl]-ethanone (L2) were readied by combination the diazonium salts of amines with 3-hydroxyacetophenone. (C.H.N) analyses, infrared spectra, UV–vis electronic absorption spectra, 1H and 13CNMR spectral mechanisms are use to identified of the ligands. Complexes of Ni+2 and Cu+2 were performed as well depicted. The formation of complexes has been identified by using atomic absorption of flame, elemental analysis, infrared spectra and UV-Vis spectral process as well conductivity and magnetic quantifications. Nature of compounds produced have been studied obeyed the mole ratio and continuous contrast methods, Beer's law followed during a concent

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Publication Date
Sat Jun 01 2024
Journal Name
Results In Engineering
Electrochemical preparation and characterization of a new configuration SnO2 anode and its application for treating petroleum refinery wastewater
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Publication Date
Wed Mar 05 2025
Journal Name
Bulletin Of The Chemical Society Of Ethiopia
Synthesizing, characterization of some metal ion complexes with new azo dye and studying antioxidant and anticancer (MCF-7)
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This new azo dye 7-(3-hydroxy-phenylazo)-quinoline-8-ol was subsequently used to prepare a series of complexes with the chlorides of Fe, Co, Zn, Ru, Rh and Cd. The compounds identified by 1H and 13C-NMR, FT-IR, UV-Vis, mass spectroscopy, as well as TGA, DSC, and C.H.N., conductivity, magnetic susceptibility, metal and chlorine content. The results showed that the ligand behaves in a trigonal behavior, and that the complexes gave tetrahedral, except for Fe, Ru and Rh octahedral was given, that all of them are non-electrolytes. The effectiveness of both the compounds in inhibiting free radicals was evaluated by the ability to act as an antioxidant was measured using DPPH as a free radical and gallic acid as a standard substance, the

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Publication Date
Tue Jan 06 2009
Journal Name
مجلة ديالى للعلوم الانسانية
Synthesis and Characterization of Novel Bidentate Ligand type NO and Its Complexes with (CoII , NiII ,CuII and ZnII)
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The [2-aminobenzothiazole]was reacted with [2,4,6 triyhydroxy-acetophenon monohydrate] to give a new ligand [2-N-2,4,6-trihydroxyacetophenonyliden benzothiazole] [H3L]. This ligand was reacted with metal ions ( CoII, NiII,CuII and ZnII) in methanol as solvent with ( 1:2 ) metal : ligand ratio to give a series of new complexes with general formula [ M(H2L)2],(where:M= CoII, NiII ,CuIIand, ZnII).All compounds were characterized by spectroscopic methods ( I.R , U.V – vis,HPLC) atomic absorption, along with chloride content and conductivity measurements. According to the data of these measurements we suggested a tetrahedral

Publication Date
Thu Aug 17 2023
Journal Name
Journal Of Thermoplastic Composite Materials
Fabrication and characterization of PEKK nanocomposites: An in vitro study
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Although the number of implants has increased gradually and consistently over the years to around one million per year globally, there is still far more potential for advancement in the field of dental implantology which is typically growing quickly. This study investigates the effect of nanofiller reinforcement high-performance polymer matrix to enhance mechanical and physical characteristics. Calcium silicate (CS)/Polyetherketoneketone (PEKK) biomedical composite (G0 as a control group) is reinforced with different weight percentages (G1-G4) of tellurium dioxide nanoparticles (TeO2NPs) ( n = 5). This research uses ethanol as a binder for mixing various weight percentages (wt%) of TeO2NPs w

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Publication Date
Sat Jan 01 2011
Journal Name
Carbohydrate Polymers
Synthesis, characterization of acrylamide grafted chitosan and its use in removal of copper(II) ions from water
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Publication Date
Mon Jan 17 2011
Journal Name
مجلة كلية التربية
Synthesis and Characterization of Complexes of [(N,N- -Bis(2- Hydroxy Ethyl) Glycine] with Some Metal Salts
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Some transition metal ions (Cr +3, Co+2 , Ni+2,Cu+2, Zn+2,Ag + ,Cd+2 ) complexes of [(N, N- - Bis(2- hydroxy ethyl) Glycine] (Bicine) have been synthesized and characterized by FTIR ,UV-Visble spectroscopy, atomic absorption, magnetic susceptibility, conductivity measurements and study of the nature of the complexes formed in ethanolic solution following the moleratio method. From the results obtained the following general formola have been given for the prepared complexes [M m+ (Bicine)n]. XH2O

Publication Date
Thu Jan 13 2022
Journal Name
Jordan Journal Of Biological Sciences
Characterization, Biofilm and Plasmid Curing Effect of Silver Nanoparticles Synthesis by Aqueous Extract of Myristica fragrans Seeds
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Nowadays nanoparticles are used in many fields of life all over the world, and there are numerous ways to obtain them: chemical, physical and biological processes. In recent times, the biological method for the synthesis of nanoparticles associated with using plant extract is widely spread. Optimal conditions for synthesis of silver nanoparticles using aqueous seeds extract of Myristica fragrance were highlighted in this research, such as type of plant extract, weight of extracted plant material, volume ratio of plant extract to AgNO3 and temperature of reaction. The study proved that the optimal status for AgNPs synthesis by using 10 g of M. fragrance seeds powder were added to 100 mL boiled distilled water, then homogenized and f

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