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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 Mar 27 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Design, Synthesis, Characterization and Preliminary Anticancer Study for Methotrexate Silibinin Conjugates
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The spectrum of clinical efficacy of Methotrexate (MTX) is broad in that MTX is used in the treatment of certain cancers, severe psoriasis and rheumatoid arthritis.Various mechanisms by which cancer cells grown in tissue culture become resistant to anticancer drugs. The use of multiple  drugs with different mechanisms of entry into cells and different cellular targets allows for effective chemotherapy and high cure rates. In an efforts to develop effective strategies that increase the therapeutic potential of anticancer drugs with less systemic toxicity ,are being directed  towards the investigation of dietary supplements and other phytotherapeutic agents for their synergistic efficacy in combination with anticancer drugs. A promi

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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 15 2021
Journal Name
Egyptian Journal Of Chemistry
Solvent-free synthesis of new chalcone derivatives from 3-nitro phthalic acid and evaluation of their biological activities
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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
Fri Mar 26 2021
Journal Name
Chemical Papers
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 aci

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Develop Bactra system to determine Mutagens in the Environment, Food III: use emulators nitrogenous bases 5 - Bromeuruasil
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The results show that the compound affects the rest of the living cells after treatment for 15 minutes The influence Almtafr has had the effect BU less than the effect of NTG in the case of the registration of every of Struptomaysan resistance and rifampicin, although the first attribute more responsive

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Biosynthesis, Characterization, Adsorption and Antimicrobial studies of Manganese oxide Nanoparticles Using Punica Granatum Extract
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Manganese sulfate and Punica granatum plant extract were used to create MnO2 nanoparticles, which were then characterized using techniques like Fourier transform infrared spectroscopy, ultraviolet-visible spectroscopy, atomic force microscopy, X-ray diffraction, transmission electron microscopy, scanning electron microscopy, and energy-dispersive X-ray spectroscopy. The crystal's size was calculated to be 30.94nm by employing the Debye Scherrer equation in X-ray diffraction. MnO2 NPs were shown to be effective in adsorbing M(II) = Co, Ni, and Cu ions, proving that all three metal ions may be removed from water in one go. Ni(II) has a higher adsorption rate throughout the board. Co, Ni, and Cu ion removal efficiencie

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Publication Date
Thu Feb 01 2024
Journal Name
Baghdad Science Journal
Biosynthesis, Characterization, Adsorption and Antimicrobial studies of Vanadium Oxide Nanoparticles Using Punica Granatum Extract
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This study includes using green or biosynthesis-friendly technology, which is effective in terms of low cost and low time and energy to prepare V2O5NPs nanoparticles from vanadium sulfate VSO4.H2O using aqueous extract of Punica Granatum at a concentration of 0.1M and with a basic medium PH= 8-12. The V2O5NPs nanoparticles were diagnosed using several techniques, such as FT-IR, UV-visible with energy gap Eg = 3.734eV, and the X-Ray diffraction XRD was calculated using the Debye Scherrer equation. It was discovered to be 34.39nm, Scanning Electron Microscope (SEM), Transmission Electron Microscopy TEM. The size, structure, and composition of synthetic V2O5

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Publication Date
Sun Sep 06 2015
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Antibacterial Activity of Cefalexin Dervatives
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New series of Schiff bases 2(a-j) and corresponding beta-lactam derivatives 3(a-j) were synthesized from cefalexin (1) as starting material. The compound (1) was reacted with different aldehydes and ketones to give Schiff bases derivatives 2(a-j). The synthesized Schiff bases were cyclized by chloroacetyl chloride in the presence of triethylamine to form beta-lactam derivatives 3(a-j). The compounds were characterized by deremination melting point, FT-IR and 1H NMR. The beta-lactam derivatives were screened in vitro antibacterial against some bacterial species

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Publication Date
Tue Oct 22 2024
Journal Name
Hemoglobin
Prevalence and Molecular Characterization of β-Thalassemia in Kirkuk Province of Northern Iraq
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Preparation and Evaluation of PolyVinyl Alcohol Derivative as Antimicrobial and Antifungal Agents
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Polyvinal alcohol was Cynoethylated , complex compound with Iodin in presence of Cu++ ions were preparated and their ultra violet (U.V) and infra red( IR) spectra were investigated. The prepared derivative and complexes were evaluated as antibacterial and antifungal agents following the standard dilution method. MIC(minimum inhibitory concentration) for each polymer using ten types of gram + ve and gram _ ve bacteria were determinated in addition to three types of fungi. The results obtainded showed that MIC, s were around 0.0011 × 103 molar for different polymetric derivatives tried.

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