Fabrication, structural elucidation of some new metal chelates based on N-(1H-Benzoimidazol-2-yl)-guanidine ligand: DNA interaction, pharmaceutical studies and molecular docking approach

Journal of Molecular Liquids, Год журнала: 2023, Номер 386, С. 122353 - 122353

Опубликована: Июль 13, 2023

Язык: Английский

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Design, Synthesis, Spectroscopic Inspection, DFT and Molecular Docking Study of Metal Chelates Incorporating Azo Dye Ligand for Biological Evaluation

Materials, Год журнала: 2023, Номер 16(3), С. 897 - 897

Опубликована: Янв. 17, 2023

A new heterocyclic azo dye ligand (L) was synthesized by the combination of 4-amino antipyrine with 4-aminophenol. The Cr(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Zn(II), and Cd(II) complexes were in excellent yields. metal chelate structures elucidated using elemental analyses, FT-IR, 1H-NMR, mass, magnetic moment, diffused reflectance spectral thermal analysis (TG-DTG), molar conductivity measurement. According to FT-IR study, exhibited neutral tri-dentate behavior, binding ions N, carbonyl O, protonated phenolic OH. 1H-NMR study Zn(II) complex supported coordination zo without proton displacement Diffused moment studies revealed octahedral geometry complexes, as well their good electrolytic nature, excepting which nonelectrolytes, deduced from study. theoretical calculations optimized HOMO-LUMO energies, geometrical parameters, electronic spectra, natural atomic charges, 3D-plots MEP, vibrational wavenumbers computed LANL2DZ 6-311G (d, p) basis sets density functional theory (DFT) approach B3LYP DFT TD-DFT methods. have been assayed for antimicrobial activity compared standard drugs. Most manifested against various microbial strains. molecular docking investigation also performed, acquire more information about mode energy its Escherichia coli receptor docking. Altogether, newly created showed positive antibacterial effects are worth future

Язык: Английский

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Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

ACS Omega, Год журнала: 2023, Номер 8(29), С. 25877 - 25891

Опубликована: Июль 14, 2023

This work synthesized three new CrAz2, MnAz2, and FeAz2 complexes investigated them using IR, mass, UV spectroscopy, elemental analysis, conductivity magnetic tests, thermogravimetric analysis. The azo-ligand, 4-(2-hydroxyphenylAzo)-1-naphthol (Az), couples with metal ions via its nitrogen (in -N=N- bonds) oxygen hydroxyl group) atoms, according to the IR spectra of these complexes. Through thermal examination (TG/TGA), number location water in were also determined. Density functional theory (DFT) is applied ameliorate structures ligand (Az) analyze quantum chemical characteristics antifungal antibacterial activity opposed several hazardous bacteria fungi was vitro. Metal discovered have a higher inhibitory impact on some organisms than free ligand. MnAz2 complex exhibited best among studied materials, whereas CrAz2 had lowest. compounds' binding affinity E. coli (PDB ID: 1hnj) structure predicted molecular docking. Binding energies calculated by analyzing protein-substrate interactions. These encouraging findings imply that chemicals may physiological effects be valuable for variety medical uses future.

Язык: Английский

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Synthesis, Characterization, DFT, Biological and Molecular Docking of Mixed Ligand Complexes of Ni(II), Co(II), and Cu(II) Based on Ciprofloxacin and 2-(1H-benzimidazol-2-yl)phenol

Inorganic Chemistry Communications, Год журнала: 2023, Номер 155, С. 111087 - 111087

Опубликована: Июль 22, 2023

Язык: Английский

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Synthesis and in Silico Investigation of Organoselenium-Clubbed Schiff Bases as Potential Mpro Inhibitors for the SARS-CoV-2 Replication

Life, Год журнала: 2023, Номер 13(4), С. 912 - 912

Опубликована: Март 30, 2023

Since the first report of organoselenium compound, ebselen, as a potent inhibitor SARS-CoV-2 Mpro main protease by Z. Jin et al. (Nature, 2020), different OSe analogs have been developed and evaluated for their anti-COVID-19 activities. Herein, organoselenium-clubbed Schiff bases were synthesized in good yields (up to 87%) characterized using spectroscopic techniques. Their geometries studied DFT B3LYP/6-311 (d, p) approach. Ten FDA-approved drugs targeting COVID-19 used model pharmacophores interpret binding requirements inhibitors. The antiviral efficiency novel compounds was assessed molecular docking against 6LU7 protein investigate possible interactions. Our results showed that primary bound ligands with high energy scores ranging from -8.19 -7.33 Kcal/mol 4c 4a -6.10 -6.20 6b 6a. Furthermore, data are Moreover, drug-likeness studies, including Lipinski's rule ADMET properties, also assessed. Interestingly, candidates manifested solid pharmacokinetic qualities studies. Overall, demonstrated organoselenium-based might serve epidemic.

Язык: Английский

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Recent Overview of Potent Antioxidant Activity of Coordination Compounds

Antioxidants, Год журнала: 2023, Номер 12(2), С. 213 - 213

Опубликована: Янв. 17, 2023

During recent decades, the complexation of organic ligands toward several metal ions s-p and d-block has been applied as a plan to enhance its antioxidant performance. Due their wide range beneficial impacts, coordination compounds are widely used in industries, specifically medicinal pharmaceutical fields. The activity is generally improved by chelation consequently knowing that characteristics both metals can lead development greatly active compounds. Chelation substitute for using traditional synthetic antioxidants, because chelates present benefits, including variety geometry, oxidation states, number, assist favor redox methods associated with action. As well understanding best studied anti-oxidative assets these compounds, involved free radical scavenging process protecting human organisms from opposing effects radicals. ability be assessed various interrelated systems. methodological modification offers most knowledge on property chelates. Colorimetric techniques used, though electron paramagnetic resonance (EPR) an alternative metallic since color does not affect results. Information about systems, restrictions, permits dependable valuation performance assisting application states wherever drugs required, such food protection, appropriate good-packaged foods, dietary supplements, others. Because new exhaustive analysis ligands, it become separate field research chemistry. investigation will respected providing foundation properties future tests building high-quality antioxidative

Язык: Английский

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Lower rim thiacalixarenes derivatives incorporating multiple coordinating carbonyl groups: Synthesis, characterization, ion-responsive ability and DFT computational analysis

Journal of Molecular Structure, Год журнала: 2023, Номер 1293, С. 136264 - 136264

Опубликована: Июль 21, 2023

Язык: Английский

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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

Journal of Molecular Structure, Год журнала: 2023, Номер 1287, С. 135703 - 135703

Опубликована: Май 2, 2023

Язык: Английский

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Synthesis, Spectral Investigation, DFT, Antibacterial, Antifungal and Molecular Docking Studies of Ni(II), Zn(II), Cd(II) Complexes of Tetradentate Schiff-Base Ligand

Asian Journal of Chemistry, Год журнала: 2023, Номер 35(6), С. 1509 - 1517

Опубликована: Янв. 1, 2023

By refluxing 4-nitro-o-phenylenediamine and 5-nitro salicylaldehyde, a new Schiff base ligand was synthesized. reacting the appropriate precursor with tetradentate ligand, three nitro-substituted nickel(II), zinc(II) cadmium(II) complexes were UV-Visible, FTIR 1H NMR spectral investigations used to characterize ligand. Molar conductance, LC-MS, UV-visible spectrum analysis synthesized metal(II) complexes. The also tested for antibacterial activity. DFT simulations performed at B3LYP/6-311G (d,p) LanL2dz levels of theory utilized study geometry In addition, molecular orbital occupancy HOMO LUMO, as well electrostatic potential (MEP), computed. Molecular docking investigation conducted utilizing active sites E. coli FabH-CoA complex (PDB ID: 1HNJ) receptor in order detect interactions between define their likely binding locations.

Язык: Английский

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New mixed‐ligand thioether‐quinoline complexes of nickel(II), cobalt(II), and copper(II): Synthesis, structural elucidation, density functional theory, antimicrobial activity, and molecular docking exploration

Applied Organometallic Chemistry, Год журнала: 2023, Номер 37(7)

Опубликована: Май 11, 2023

The main purpose of the current work is design and synthesis new Co(II), Ni(II), Cu(II) mixed‐ligand complexes derived from simple easily synthesized azo‐ligand, [2‐(phenylthio)phenyl]diazenyl}‐2‐naphthol (HTe), with 8‐hydroxyquinoline (HQ) to improve understanding their action as an antimicrobial candidate therapeutic efficiency aid density functional theory (DFT) calculations molecular docking studies, which considered a hot topic research. To access this target, explore effect changing metal ion type, were firstly characterized via elemental analysis, Fourier transform infrared (FT‐IR), mass spectrometry, ultraviolet–visible spectroscopy, magnetic susceptibility, thermogravimetric analysis (TGA), stoichiometry molar ratio method. Upon further inspection, octahedral structures isolated found. compounds' optimized using DFT technique, quantum chemical parameters evaluated. determine whether or not these compounds are effective in preventing spread harmful bacteria fungi, two most common environmental pollutants Arab world, disc diffusion test was conducted. prepared much more efficient against than pristine ligands. Molecular experiments helped researchers learn medicines inhibited 1fj4 protein. All other tested found have lower binding affinities CuTeQ. This suggests that potential starting points for production classes antibiotics. Finally, correlation vitro activity data has been done discussed.

Язык: Английский

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