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Molecular docking, ADMET, synthesis and evaluation of new indomethacin hydrazide derivatives as antibacterial agents
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Bacterial infections pose an ongoing challenge due to resistance developed by infectious bacteria. So much research targeting designing new antibacterials is published annually. Our goal is to synthesize compounds that have given antibacterial activity according to molecular docking against the chosen target protein and that have acceptable ADMET properties that can be synthesized and used in the future. New 2-(5-methoxy-1-(4-chlorobenzene)-2-methyl-1H-indol-3-yl)acetohydrazide derivatives’ antibacterial efficacy against two common strains of Gram-negative and Gram-positive microorganisms has been developed, produced, and investigated. Sophisticated, modern analytical methods, including ATR-FTIR and 1H NMR spectroscopy, were used to determine their spectral and physicochemical features. Compound YA3N is more effective than ciprofloxacin against K. pneumonia (MIC = 125 µg/mL) and shows good suppression of isolated tests of E. coli (MIC = 125 µg/mL). While compound YA4C demonstrated comparable suppression of S. pyogenes strains (MIC = 250 µg/mL), compounds YA3S and YA4B exhibit lesser activity towards the tested strain of bacteria.

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New 2-amino-5-chlorobenzothiazole Derivatives Containing Different Types of Heterocyclic as Antifungal Activity
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Nine new compounds of 2-amino-5-chlorobenzothiazole derivatives were synthesized. These new compounds were formed through the reaction of 2-amino-5-chlorobenzothiazole 1 with ethyl chloroacetate and KOH, which gave an ester derivative 2, followed by refluxing compound 2 with hydrazine hydrate to afford hydrazide derivative 3. The reaction of compound 3 with CS2 and KOH gave 1,3,4-oxadiazole-2-thiol derivative 4, and then the reaction of compound 2 with thiosemicarbazide to produce compound 5  then treated it with 4%NaOH led to ring closure to provide 1,2,4-triazole-3-thiol derivative

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Publication Date
Wed Nov 20 2024
Journal Name
Future Medicinal Chemistry
New 4-amino-3-chloro benzoate ester derivatives as EGFR inhibitors: synthesis, in silico and biological analyses
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Publication Date
Sun Mar 04 2012
Journal Name
Baghdad Science Journal
Synthesis of New Mannich Bases from Indole Derivatives
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This work includes two steps of synthesis, the first one is the synthesis of indole which was prepared according to literature of the reaction of phenyl hydrazine with acetaldehyde in glacial acetic acid afforded phenyl hydrazone of acetaldehyde , this product was fused with zinc chloride to give the indole.Reaction of cyclohexanone with phenyl hydrazine using the same procedure for the preparing giving 1,2,3,4-Tetrahydrocarbazole.Second step involved synthesis of a series of (17) of mannich bases derivatives of indole and 1,2,3,4-Tetrahydrocarbazle. Mannich reaction involves the condensation of aldehyde usually formaldehyde with different secondary amine and with compound containing an activated hydrogen.The reaction illustrated by the 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
Fri May 05 2023
Journal Name
Journal Of Molecular Structure
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
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Four Co(II), (C1); Ni(II), (C2); Cu(II), (C3) and Zn(II), (C4) chelates have been synthesized with 1-(4-((2-amino- 5‑methoxy)diazenyl)phenyl)ethanone ligand (L). The produced compounds have been identified by using spectral studies, elemental analysis (C.H.N.O), conductivity and magnetic properties. The produced metal chelates were studied using molar ratio as well as sequences contrast types. Rate of concentration (1 ×10􀀀 4 - 3 ×10􀀀 4 Mol/L) sequence Beer’s law. Compound solutions have been noticed height molar absorptivity. The free of ligand and metal chelates had been applied as disperse dyes on cotton fabrics. Furthermore, the antibacterial activity of the produced compounds against various bacteria had been investigated. F

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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
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Four Co(II), (C1); Ni(II), (C2); Cu(II), (C3) and Zn(II), (C4) chelates have been synthesized with 1-(4-((2-amino- 5‑methoxy)diazenyl)phenyl)ethanone ligand (L). The produced compounds have been identified by using spectral studies, elemental analysis (C.H.N.O), conductivity and magnetic properties. The produced metal chelates were studied using molar ratio as well as sequences contrast types. Rate of concentration (1 ×10􀀀 4 - 3 ×10􀀀 4 Mol/L) sequence Beer’s law. Compound solutions have been noticed height molar absorptivity. The free of ligand and metal chelates had been applied as disperse dyes on cotton fabrics. Furthermore, the antibacterial activity of the produced compounds against various bacteria had been investigated. F

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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
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Publication Date
Wed Nov 15 2023
Journal Name
Oncology And Radiotherapy
Synthesis, spectroscopic characterization, molecular docking, antioxidant and anticancer studies of some metal complexes from tetraazamacrocyclic Schiff base ligand
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Five novel nickel, iron, cobalt, copper, and mercury complexes were synthesized from tetraazamacrocyclic Schiff base ligand (L), which were derived from 3-(4-(dimethyl amino) benzylidene) pentane-2,4-dione and 1,2- diaminocyclohexane in a 2:2 molar ratio. Many physico-chemical and spectroscopic techniques, including melting point, 1HNMR, 13CNMR, elemental analysis, molar conductance, magnetic susceptibility, UV-Vis, FT-IR, and thermogravimetric analysis (TGA), were used to characterize the Schiff base ligand and all metal complexes. The octahedral geometry of all the complexes [MLCl2] is confirmed by spectroscopic analyses. All substances' biological properties, such as their in vitro antioxidant activity or level of free radical scavenging

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Publication Date
Sun Dec 30 2018
Journal Name
Baghdad Science Journal
Synthesis and study of biological activity of some new Imidazole derivatives
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In this work ester derivatives were synthesized by the reaction of imidazole derivatives (C1) with ethylchloroacetate in ethanol and NaOH to give the corresponding (C2) .While compound (C3) acetohydrazide was synthesized by the reaction of ester derivatives (C2) with hydrazine hydrat in ethanol. Compound (C3) from the reaction with different aromatic aldehydes in absolute ethanol gave the Schiff′s bases (C4,C5). The product compounds were characterized by FT-IR, U.V and 1HNMR spectra and the biological activities were studied as antibacterial.

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Publication Date
Thu Jul 02 2020
Journal Name
International Journal Of Pharmaceutical Research
Synthesis and Characterization of Some New Heterocyclic Compounds and Their Antibacterial Study
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