Antibacterial, antifungal, anti‐inflammatory evaluation, molecular docking, and density functional theory exploration of 2‐(1H‐benzimidazol‐2‐yl)guanidine mixed‐ligand complexes: Synthesis and characterization

Applied Organometallic Chemistry, Год журнала: 2023, Номер 38(1)

Опубликована: Ноя. 1, 2023

The aim of the present framework is to synthesize and characterize new cobalt(II) (C1), nickel(II) (C2), copper(II) (C3) mixed‐ligand complexes incorporating bioactive 8‐hydroxyquinoline moiety, with synthesized 2‐(1 H ‐benzimidazol‐2‐yl)guanidine (BG) ligand, for investigating their antibacterial, antifungal, anti‐inflammatory potential. metal structure had been elucidated by use a wide range methods, including elemental analysis, Fourier transform infrared (FT‐IR), mass spectra, UV–vis magnetic susceptibility, thermogravimetric (TG) molar ratio technique stoichiometry analysis. resulted were found have octahedral structures in M:BG:Qu as 1:1:2. Density functional theory (DFT) used determine optimal molecular quantum chemical properties each material. After that, we looked into complexes' antibacterial testing them vitro. disc diffusion test showed that far more potent against bacteria/fungi than original ligands. egg albumin denaturation candidates free ligands comparable standard reference. Molecular docking analysis 5JQ9, 6CLV, cyclooxygenase‐2 (COX‐2; 5IKT) confirmed bioactivity behavior complexes. C3 has greatest binding affinity among tested. These findings proposed could form basis future antibiotics candidates. Finally, vitro activities reviewed relation DFT data.

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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In Silico Characterization of Indole-Substituted Densely Functionalized Pyrrole Against Breast Cancer: Integrating DFT, Molecular Docking, MD Simulations, and ADME Analysis

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141375 - 141375

Опубликована: Янв. 1, 2025

Язык: Английский

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A new Ag(I)-complex of 5-chloroquinolin-8-ol ligand: Synthesis, spectroscopic characterization, and DFT investigations, In vitro Antioxidant (DPPH and ABTS), α-glucosidase, α-amylase inhibitory activities with protein-binding analysis

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141285 - 141285

Опубликована: Янв. 1, 2025

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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New Fe(III) and Ni(II) Azocoumarin Based Complexes: Synthesis, Characterization, DFT, Antimicrobial, Anti-inflammatory Activity, and Molecular Docking Analysis

Russian Journal of General Chemistry, Год журнала: 2023, Номер 93(11), С. 3006 - 3019

Опубликована: Ноя. 1, 2023

Язык: Английский

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Design, Characterization, and DFT Exploration of New Mononuclear Fe(III) and Co(II) Complexes Based on Isatin-hydrazone Derivative: Anti-inflammatory Profiling and Molecular Docking Insights

Journal of Molecular Structure, Год журнала: 2024, Номер 1319, С. 139494 - 139494

Опубликована: Июль 29, 2024

Язык: Английский

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Design, synthesis of new mixed azo-hydroxyquinoline complexes; in vitro anti-inflammatory, antifungal, antibacterial, theoretical, and molecular docking interactions Investigation

Journal of Molecular Structure, Год журнала: 2024, Номер 1307, С. 138016 - 138016

Опубликована: Март 11, 2024

Язык: Английский

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New phthalazine based nickel (II), cobalt (II), and copper (II) mixed-ligand complexes; characterization, physicochemical properties, anti-inflammatory, antifungal, antibacterial, DFT and molecular docking exploration

Journal of the Indian Chemical Society, Год журнала: 2024, Номер 101(8), С. 101191 - 101191

Опубликована: Май 29, 2024

Язык: Английский

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