Synthesis, characterization, molecular docking, and antimicrobial activities of some new sulfur containing norfloxacin analogues

Journal of Molecular Structure, Год журнала: 2024, Номер 1307, С. 137916 - 137916

Опубликована: Фев. 29, 2024

Язык: Английский

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Novel desfluoroquinolone-sulfonamide hybrids as potential anti-MRSA agents: synthesis, drug-likeness, molecular docking, and molecular dynamics simulation study

New Journal of Chemistry, Год журнала: 2025, Номер 49(6), С. 2473 - 2483

Опубликована: Янв. 1, 2025

A molecular hybridization strategy was used to combine quinolone and sulfonamide structures synthesize 16 quinolone–sulfonamide hybrids as antibacterial agents against methicillin-resistant Staphylococcus aureus .

Язык: Английский

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Design, Synthesis, Anticancer Screening, and Mechanistic Study of Spiro-N-(4-sulfamoyl-phenyl)-1,3,4-thiadiazole-2-carboxamide Derivatives

International Journal of Molecular Sciences, Год журнала: 2025, Номер 26(2), С. 863 - 863

Опубликована: Янв. 20, 2025

The present study aims to create spiro-N-(4-sulfamoyl-phenyl)-1,3,4-thiadiazole-2-carboxamide derivatives with anticancer activities. in vitro evaluation showed that only the novel spiro-acenaphthylene tethered-[1,3,4]-thiadiazole (compound 1) exhibited significant efficacy as a selective inhibitor of tumor-associated isoforms carbonic anhydrase. Compound 1 demonstrated considerable against renal RXF393, colon HT29, and melanoma LOX IMVI cancer cell lines, IC50 values 7.01 ± 0.39, 24.3 1.29, 9.55 0.51 µM, respectively. In comparison, doxorubicin 13.54 0.82, 13.50 0.71, 6.08 0.32 µM for corresponding lines. Importantly, compound lower toxicity normal WI 38 line than doxorubicin, 46.20 2.59 18.13 0.93 respectively, indicating greater selectivity target compared standard agent doxorubicin. Also, mechanistic experiments exhibits inhibitory activity human anhydrase hCA IX XII, 0.477 0.03 1.933 0.11 μM, enhanced cancer-associated over cytosolic I II, 7.353 0.36 12.560 0.74 Cell cycle studies revealed caused G1 phase arrest RXF393 cells, apoptosis verified substantial induction levels early late apoptosis, well necrosis (11.69%, 19.78%, 3.66%, respectively), comparable those induced by conventional cytotoxic at 9.91%, 23.37%, 6.16%, Molecular docking confirmed strong binding affinity active sites highlighting interactions zinc-binding groups hydrophobic residues. These findings underscore compound’s potential viable via targeting CA.

Язык: Английский

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Design, characterization, antioxidant activity, and molecular docking study of sulfadiazine derivative-based Ni (II) and Cu (II) complexes

Journal of Molecular Liquids, Год журнала: 2025, Номер unknown, С. 126937 - 126937

Опубликована: Янв. 1, 2025

Язык: Английский

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Green Synthesis of New Water‐Soluble Nickel (II) and Copper (II) Mixed‐Ligand Complexes: Characterization, DFT, In Vitro Biological Evaluation, and COVID‐19 Molecular Docking

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(3)

Опубликована: Фев. 5, 2025

ABSTRACT This study presents the synthesis, characterization, and bioevaluation of novel water‐soluble nickel (NiMNPSCA) copper (CuMNPSCA) mixed‐ligand complexes. The complexes were synthesized in aqueous media using Ni (II) or Cu (II), sodium salicylate (SCA), a Schiff base derived from 2‐hydroxy naphthaldehyde (MNP). Comprehensive characterization was achieved UV–vis, IR spectroscopy, mass spectrometry, elemental analysis, thermal magnetic techniques. Both exhibited exceptional stability (melting points > 300°C), water solubility, 1:1 electrolyte behavior. Structurally, NiMNPSCA adopts tetrahedral geometry, while CuMNPSCA features an octahedral arrangement. Quantum chemical analyses revealed narrower energy gap ( ΔE = 3.06 eV) higher electrophilicity index ω 9.66) for CuMNPSCA, suggesting superior reactivity biological potential. demonstrated significantly enhanced antibacterial, antifungal, anti‐inflammatory activities compared to their free ligands, with showing efficacy comparable standard agents both antimicrobial applications. Notably, potent activity, achieving highest inhibition rate IC 50 value competitive ibuprofen. Molecular docking studies reinforced these findings, highlighting strong binding affinities dihydropteroate synthase (DHPS, PDB ID: 5JQ9; −8.00 kcal/mol), cyclooxygenase (COX, 6COX; −9.80 SARS‐CoV‐2 main protease (Mpro, 6LU7; −7.60 kcal/mol). Detailed interaction analysis that metal coordination complexes' through hydrogen bonds, π‐π stacking, π‐cation interactions. work positions as highly promising candidates antimicrobial, drug development, emerging standout compound therapeutic Its multifaceted bioactivity, combined robust structural reactivity, underscores its potential versatile agent, particularly resistance anti‐COVID‐19 strategies.

Язык: Английский

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Structural and biological investigations of Fe(III) and Co(II) complexes with tryptophan and 2,2'-bipyridine: implications for antibacterial and antifungal applications

Journal of Umm Al-Qura University for Applied Sciences, Год журнала: 2025, Номер unknown

Опубликована: Март 3, 2025

Abstract This study focused on the design and stractural characterization of two new transition metal complexes derived from Tryptophan (Trp) 2,2'-bipyridine (Bip), coordinated with Iron(III) (FeTrpBip) Cobalt(II) (CoTrpBip) ions. Structural elucidation these was achieved using a range advanced analytical techniques. Thermal analysis revealed stability decomposition behaviors complexes. The data indicated that both FeTrpBip CoTrpBip exhibit octahedral coordination geometries, structural formulas identified as [Fe(Trp)(Bip)(Cl) 2 ] [Co(Trp)(Bip)(Cl)(H O)], respectively. To support experimental data, Density Functional Theory (DFT) calculations had been performed. These confirmed proposed structures provided detailed quantum chemical parameters, including HOMO–LUMO energies, molecular orbitals, electronic distributions, which are important for understanding complexes' reactivity. Further, extensive in vitro biological evaluations assessed antifungal antibacterial evaluation synthesized bioassays demonstrated displayed significantly enhanced bioactivity compared to free ligands, indicating synergistic effect efficacy ligands. Molecular docking studies were subsequently conducted explore mechanisms action at level, specifically targeting E. coli FabH–CoA (PDB ID: 1HNJ). FabH receptor, essential fatty acid biosynthesis, chosen evaluate antimicrobial potential Docking simulations valuable insights into binding affinities, interaction key amino residues involved process. results highlight significant therapeutic complexes, positioning them promising reagents further development medical science. observed effects due underscore advance therapies address challenges associated resistant strains.

Язык: Английский

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Exploration of Novel Nickel(II) and Copper(II)–Levofloxacin Mixed‐Ligand Complexes: Structural Study, DFT Insights, Molecular Docking, and In Vitro Bioactivity Assessment

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(4)

Опубликована: Март 4, 2025

ABSTRACT In this study, we combined NiCl 2 and CuCl with levofloxacin (LEV) in the presence of 2,6‐di(1 H ‐pyrazol‐1‐yl)pyridine (DPP) to generate two novel NiLEVDPP CuLEVDPP mixed‐ligand complexes. Evaluating their antibacterial, antifungal, anti‐inflammatory, antioxidant properties was goal. Numerous analytical methods, such as elemental analysis, molar conductivity, electronic spectroscopy, infrared mass spectrometry, magnetic susceptibility measurements, thermogravimetric were used confirm chelation process determine structures these The findings demonstrated that carbonyl carboxylic oxygen atoms LEV –C=N– nitrogen DPP's pyridine pyrazole rings facilitate coordination between metal ions. octahedral geometries Ni(II) (NiLEVDPP) Cu(II) (CuLEVDPP) complexes proposed confirmed by density functional theory (DFT) calculations. addition, metrics including energy gaps, chemical hardness, softness, potential, electrophilicity index studied. Frontier molecular orbitals (HOMO LUMO) electrostatic potential (MEP) also investigated. synthesized compounds showed remarkable efficiency when tested vitro against a variety harmful bacteria fungi for antibacterial activities. Additionally, anti‐inflammatory effects studied, activity evaluated using DPPH test. results outperformed free ligands terms antioxidant, effects. Molecular docking experiments further supported demonstrating strong binding affinity towards target receptors 1HNJ, 5IJT, 5IKT.

Язык: Английский

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Investigation of new copper(II) complexes derived from carbimazole and alanine/phenylalanine amino acids: DFT, molecular docking, and bioactivity evaluation

Polyhedron, Год журнала: 2025, Номер unknown, С. 117515 - 117515

Опубликована: Март 1, 2025

Язык: Английский

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Structure, Reactivity, and Bioactivity of Novel Schiff Base-Imidazoleacetic Acid Metal Complexes with Fe(III) and Co(II): In Vitro Antimicrobial, Anti-inflammatory activity, and Molecular Docking Studies

Journal of the Indian Chemical Society, Год журнала: 2025, Номер unknown, С. 101684 - 101684

Опубликована: Март 1, 2025

Язык: Английский

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Synthesis and Characterization of Octahedral Ni(II) and Cu(II) Complexes With Imidazole‐Based Ligands: Structural, DFT, and Molecular Docking, Enhanced Antimicrobial, and Anti‐Inflammatory Activity

Applied Organometallic Chemistry, Год журнала: 2025, Номер 39(5)

Опубликована: Апрель 20, 2025

ABSTRACT This study presents the synthesis, characterization, and biological evaluation of novel Ni(II) Cu(II) metal complexes formed with imidazoleacetic acid (IA) an imidazole‐based ligand (IM). The novelty this work lies in development these metal–ligand frameworks their enhanced properties, which surpass those free ligands. A comprehensive suite analytical techniques, including elemental analysis, IR spectroscopy, magnetic moment measurements, electronic spectra, mass spectrometry, thermal DFT calculations, confirmed successful formation NiIAIM CuIAIM a 1:1:1 (M:IA:IM) stoichiometry octahedral geometry. calculations revealed that coordination effectively lowered energy gap, increasing softness reactivity, thereby enhancing predicted activity. Antimicrobial studies demonstrated both exhibited superior antibacterial potency against Gram‐positive Gram‐negative bacteria compared to ligands, activity comparable standard antibiotic Chloramphenicol. Furthermore, showed significant antifungal efficacy Candida albicans Aspergillus niger , again outperforming uncoordinated Minimum inhibition concentration (MIC) values further validate potent antimicrobial effects. Additionally, displayed promising anti‐inflammatory activity, complex demonstrating highest potency, approaching drugs based on IC 50 values. Molecular docking DNA gyrase B as most candidate, showing strong binding affinity through multiple hydrogen bonds key amino residues, highlighting its potential mechanism. In conclusion, synthesized represent new agents, significantly These findings pave way for exploration metal‐based therapeutics combating infectious diseases inflammation.

Язык: Английский

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