Fe(III), Ni(II), and Cu(II)-moxifloxacin-tri-substituted imidazole mixed ligand complexes: Synthesis, structural, DFT, biological, and protein-binding analysis

Inorganic Chemistry Communications, Год журнала: 2023, Номер 158, С. 111486 - 111486

Опубликована: Сен. 24, 2023

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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Adsorption and gas sensing properties of Cun and Pdn (n = 1–3) clusters modified MoSe2 for lithium battery thermal runaway gases

Applied Surface Science, Год журнала: 2023, Номер 648, С. 158963 - 158963

Опубликована: Ноя. 20, 2023

Язык: Английский

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New iron(III), cobalt(II), nickel(II), copper(II), zinc(II) mixed-ligand complexes: Synthesis, structural, DFT, molecular docking and antimicrobial analysis

Bulletin of the Chemical Society of Ethiopia, Год журнала: 2023, Номер 38(1), С. 147 - 166

Опубликована: Ноя. 29, 2023

The present framework has as its goal the design and synthesis characterization of new mononuclear 1:1:1 (M:L:Q) mixed-ligand complexes, including FeLQ, CoLQ, NiLQ, CuLQ, ZnLQ. "L," is 4-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazono]methylphenyl 4-methylbenzenesulfonate, while "Q," 8-hydroxy quinoline. According to findings, L Q ligands each play role a neutral bi-dentate NN monobasic ON ligand, respectively. findings demonstrated an octahedral shape. density functional theory (DFT) technique was employed, quantum chemical descriptors were assessed, optimize molecular structure compounds. An in vitro investigation carried out investigate antibacterial antifungal activities activity metal complexes potential candidates for use antibiotics antifungals much greater than that their free ligands. in-silico inhibition 1fj4 protein investigated using docking. ZnLQ complex one inhibited with greatest degree success. fact this case lends credence notion these compounds have function launchpads development classes antibiotics. KEY WORDS: Metal Schiff-base, Antimicrobial, DFT, Molecular docking Bull. Chem. Soc. Ethiop. 2024, 38(1), 147-166. DOI: https://dx.doi.org/10.4314/bcse.v38i1.12

Язык: Английский

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Design, preparation, physicochemical characterization, structural conformational, biological evaluation, and DNA interaction for some new benzimidazole complexes

Applied Organometallic Chemistry, Год журнала: 2024, Номер 38(3)

Опубликована: Янв. 8, 2024

New Cu (II), VO Ag(I), and Pd (II)‐[BIP = 4,6‐dimethyl‐N‐(octahydro‐2H‐benzimidazol‐2‐ylidene)pyrimidin‐2‐amine] chelates have been synthesized by the reaction of BIP ligand resulting from condensation benzimidazole guanidine as well acetylacetone with tested metal salts. The suggested structures prepared compounds investigated spectroscopically through (FT‐IR, NMR, Mass spectra, UV–Vis spectra), CHN analyses, conductivity, pH stability asmagnetic moment measurements. TGA studies also studied to govern thermal behavior, stability, decomposition chelates. Structural study exposed their chemical transformation chelation metals. predicted a hexa‐coordinated geometry for chelates, whereas tetra‐coordinated Ag DFT/B3LYP theoretical method was applied obtain optimized geometry, molecular electrostatic potential (MEP) surface, HOMO‐LUMO analysis compounds. For estimation in vitro study, all screened biochemical features, including antioxidant, antimicrobial performances, cytotoxicity. antioxidant performance molecules has DPPH displayed close against standard drugs. cytotoxic estimated various cancer cell lines: (Hep‐G2, HCT‐116, MCF‐7) using MTT calculated viability corresponding human cell. DNA binding capability evaluated absorption spectroscopic, viscosity estimation, gel electrophoresis. outcomes good tendency constant 1.01 × 10 4 1.99 M −1 order BIPCu> BIPVO > BIPPd BIPAg, respectively. Finally, docking simulation results indicated that complexes were located intercalation site confirmed experimental findings.

Язык: Английский

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Three Co(II), Ni(II) and Cu(II) Schiff base complexes incorporating 2-[(4-{[(4-methylphenyl)sulfonothioyl]oxy}phenyl)methylene] amino}benzoic acid: Synthesis, structural, dft, biological and molecular docking investigation

Bulletin of the Chemical Society of Ethiopia, Год журнала: 2024, Номер 38(2), С. 325 - 346

Опубликована: Янв. 23, 2024

New 2-[(4-[(4-methylphenyl)sulfonothioyl)methylene]aminobenzoic acid ligand-Co(II), Ni(II), and Cu(II) complexes are synthesized characterized in this article. Elemental analysis, mass spectroscopy, conductivity tests, magnetic susceptibility, Fourier transform infrared thermogravimetric electronic absorption density functional theory calculations were used to determine the coordination mode, geometry of compounds. The Schiff-base ligand was shown be mono-negatively charged coordinate metal ions a bi-dentate mode through azomethine nitrogen (-CH=N-) carboxylic Oxygen (-COOH). Density (DFT) performed addition experimental data assess most probable structures complexes. In addition, biological activities these compounds evaluated by vitro antibacterial antifungal assays. These novel Co(II), active against wide variety microorganisms, including Gram-positive Gram-negative bacteria, as well fungi. Following that, molecular docking analyze complexes' interactions with bacterial proteins, validating therapeutic potential metal-containing compounds. KEY WORDS: Metal complexes, Schiff-base, DFT, Antibacterial, Antifungal, Molecular docking Bull. Chem. Soc. Ethiop. 2024, 38(2), 325-346. DOI: https://dx.doi.org/10.4314/bcse.v38i2.5

Язык: Английский

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Designing, Characterization, DFT, Biological Effectiveness, and Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II) Complexes Based on 4-Hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

ACS Omega, Год журнала: 2024, Номер 9(6), С. 6466 - 6481

Опубликована: Фев. 1, 2024

The main target of the current framework is designing and synthesizing novel iron(III), cobalt(II), cupper(II) complex compounds emanating from bioactive nucleus, 4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione ligand, to enhance comprehension as potential antibacterial, antifungal, antioxidant alternatives by means using DFT calculations molecular docking investigation. Thus, new complexes had been synthesized characterized various analytical techniques, including elemental analysis, infrared spectroscopy, mass spectrometry, UV conductivity, magnetic testing, well thermal analysis. ligand exhibits monobasic bidentate OO donor properties toward metal core, shown its spectroscopic characteristics. use analysis techniques allows for identification characterization water molecules present inside complexes, determination their distribution patterns. structures free have verified through density functional theory (DFT) simulations. These simulations also provide a valuable understanding quantum chemical characteristics associated with these structures. In vitro experiments were conducted evaluate antioxidant, antifungal corresponding compounds. DATA revealed that heightened biological efficacy related unbound ligand. Furthermore, was done understand interactions between studied proteins derived Escherichia coli (pdb ID: 2vf5), Aspergillus flavus 3cku), humans 5IJT), which are considered be significant in drug design. Lastly, correlation efficacies data analyzed.

Язык: Английский

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Designing, DFT, biological, & molecular docking analysis of new Iron(III) & copper(II) complexes incorporating 1-{[-(2-Hydroxyphenyl)methylene]amino}−5,5-diphenylimidazolidine-2,4-dione (PHNS)

Computational Biology and Chemistry, Год журнала: 2024, Номер 109, С. 108031 - 108031

Опубликована: Фев. 13, 2024

Язык: Английский

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Synthesis, characterization, DFT, biological activity evaluation, and molecular docking analysis of new 8-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid based complexes

Journal of Molecular Structure, Год журнала: 2023, Номер 1300, С. 137175 - 137175

Опубликована: Ноя. 28, 2023

Язык: Английский

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An efficient eco-friendly, simple, and green synthesis of some new spiro-N-(4-sulfamoyl-phenyl)-1,3,4-thiadiazole-2-carboxamide derivatives as potential inhibitors of SARS-CoV-2 proteases: drug-likeness, pharmacophore, molecular docking, and DFT exploration

Molecular Diversity, Год журнала: 2023, Номер 28(1), С. 249 - 270

Опубликована: Ноя. 9, 2023

Abstract Introduction The coronavirus disease 2019 (COVID-19) pandemic has caused a global health crisis. severe acute respiratory syndrome 2 (SARS-CoV-2) is highly contagious virus that can cause illness. There no specific treatment for COVID-19, and the development of new drugs urgently needed. Problem statement SARS-CoV-2 main protease (M pro ) enzyme critical viral plays vital role in replication. inhibition M be an effective strategy developing COVID-19 drugs. Methodology An efficient operationally simple convenient green synthesis method had been done towards series novel spiro- N -(4-sulfamoylphenyl)-2-carboxamide derivatives, ethanol at room temperature conditions, up to 90% yield. molecular structures synthesized compounds were verified using spectroscopic methods.The title subjected silico analysis, including Lipinski’s rule ADMET prediction, addition pharmacophore modeling docking against active site target (6LU7). Furthermore, both top-ranked (5 6) standard Nirmatrelvir DFT analysis. Findings exhibited good binding affinity Mpro enzyme, with energy scores ranging from − 7.33 kcal/mol (compound 6 7.22kcal/mol 5 6.54 (compounds 8 9 ). ( lower HOMO–LUMO difference (ΔE) than drug Nirmatrelvir. This highlights potential relevance charge transfer level. Recommendation These findings suggest spiro-N-(4-sulfamoylphenyl)-2-carboxamide derivatives could candidates development. To confirm these drugs' antiviral efficacy vivo, more research required. With very little possibility failure, this proven aid search pandemic's desperately needed medications. Graphical abstract

Язык: Английский

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