Innovation, structural inspection for new mixed complexes: DNA binding, biomedical applications and molecular docking approaches

Journal of Taibah University for Science, Journal Year: 2024, Volume and Issue: 18(1)

Published: May 12, 2024

2-Guanidinobenzimidazole (BIG) and Imidiazole (I) ligands were utilized to synthesize Cu(II), VO(II), Ag(I), Pd(II) as mixed ligand complexes. All studied molecules characterized through various spectral, analytical computational studies find out their chemical structure. TGA was applied identify the occurrence of H2O besides mono-nuclear property isolated These complexes proved DFT study confirm coordinating site that proposed displays optimal three-dimensional structures compounds. The binding affinity tested with CT-DNA has been agarose gel, electronic spectroscopy viscosity measurements. Furthermore, might bind electrostatically exterior contact, replacement, intercalation groove surface good affinity. In-vitro anti-bacterial, anti-fungi, cytotoxic antioxidant activities are performed for all MOE-docking simulation results indicate promising inhibitory features BIGIPd complexes, in agreement in-vitro results.

Language: Английский

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Novel fluorinated benzimidazole-based N-heterocyclic carbene precursor and its silver (I) and selenium adducts: synthesis, spectral characterization, DFT/TD-DFT, QTAIM, and in silico ADME investigations

Journal of Coordination Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 22

Published: March 11, 2025

Language: Английский

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Naphthalene-bridged binucleating N-heterocyclic carbene ligand: Theoretical structure analysis, investigation of coinage metal complexation, and anticancer effects

Inorganic Chemistry Communications, Journal Year: 2025, Volume and Issue: 175, P. 114145 - 114145

Published: Feb. 17, 2025

Language: Английский

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Synthesis, characterization, and antibacterial properties of novel N-heterocyclic carbene (NHC) precursors and their silver complexes

Monatshefte für Chemie - Chemical Monthly, Journal Year: 2025, Volume and Issue: unknown

Published: April 1, 2025

Language: Английский

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Recent Developments in the Antimicrobial Efficacy of Coinage Metal (Cu, Ag, and Au) N‐Heterocyclic Carbene Complexes

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(14)

Published: April 1, 2025

Abstract N ‐heterocyclic carbenes (NHCs) are a class of compounds known for their biological activities which the presence therapeutic metal can enhance. The discovery cisplatin as an effective anticancer metallodrug led to research into other metal‐based drugs, not only but applications such antimicrobial, antirheumatic, and antidiabetic. Since metallic silver has been have antimicrobial efficacy, Ag(I)‐NHC complexes developed enhance efficacy both NHC. In this study, we present current review activity several azolium salts corresponding NHC coinage metals (Ag, Au, Cu in order importance). We fully analyzed discussed efficacies when benchmarked against commercially available drugs. Also highlighted where studies based on structure‐activity relationships, included variations wingtip ‐substituents ligands changes type, number oxidation state ions complex.

Language: Английский

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Fusion of Morpholine and Schiff Base on Novel Benzimidazole Scaffold as Anti-Microbial Agents: A Computational Approach and In-vitro Evaluation

The Open Medicinal Chemistry Journal, Journal Year: 2025, Volume and Issue: 19(1)

Published: April 9, 2025

Background Benzimidazole is a well-known bioactive heterocyclic compound with diverse pharmacological properties. In this study, the fusion of morpholine and Schiff base motifs benzimidazole has been explored to enhance their antimicrobial activity against bacterial fungal pathogens. Computational methods complement experimental findings by providing insights into binding interactions drug-likeness Aims Objective The study aimed synthesizenovelbenzimidazole derivatives fused basesand evaluate efficacy properties through assays computational modeling. Methods titled compounds were synthesized following multi-step chemical process characterized using various spectroscopic techniques. was assessed strains in-vitro assays. docking performed affinities target enzymes, also pharmacokinetic physicochemical analyzed determine Results Synthesized demonstrated significant activity, particularly 3b 3e , which showed potent inhibition studies confirmed favorable profiles, correlating well findings. Conclusion highlights potential bases as promising agents. These pave way for further exploration therapeutic applications, in combating resistance.

Language: Английский

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Design of Efficient Benzimidazole-Derived N-Heterocyclic Carbene Ag(I) Catalysts for Aldehyde-Amine-Alkyne Coupling

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1318, P. 139239 - 139239

Published: July 8, 2024

Language: Английский

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Antimicrobial Activity of Water-Soluble Silver Complexes Bearing C-Scorpionate Ligands

Antibiotics, Journal Year: 2024, Volume and Issue: 13(7), P. 647 - 647

Published: July 13, 2024

The novel hydrosoluble silver coordination polymer [Ag(NO3)(μ-1κN;2κN′,N″-TPMOH)]n (1) (TPMOH = tris(1H-pyrazol-1-yl)ethanol) was obtained and characterized. While single crystal X-ray diffraction analysis of compound 1 disclosed an infinite 1D helical chain structure in the solid state, NMR polar solvents confirmed mononuclear nature solution. Compound analogue [Ag(μ-1κN;2κN′,N″-TPMS)]n (2) (TPMS tris(1H-pyrazol-1-yl)methane sulfonate) were evaluated with regard to their antimicrobial activities towards Gram-negative Escherichia coli, Pseudomonas aeruginosa, Burkholderia contaminans, Gram-positive Staphylococcus aureus, fungal species Candida albicans glabrata. exhibited minimal inhibitory concentration (MIC) values ranging from 2 7.7 µg/mL tested bacteria, 18 S. 15 31 C. glabrata, respectively. less effective MIC 19.6 bacteria 51 aureus; however, it more against about 6 these species. toxicity compounds assessed by evaluating survival Caenorhabditis elegans model organism concentrations up 100 µg/mL. value 50% lethality (LD50) could only be estimated as 73.2 for at 72 h, otherwise LD50 >100 both 2. These results indicate complexes interesting properties bacterial pathogens.

Language: Английский

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Antimicrobial Activity, Structural, Crystallographic and Thermal Characteristics of Alpha-Titanium Phosphate Promoted by Silver Ions

Materials Sciences and Applications, Journal Year: 2024, Volume and Issue: 15(08), P. 253 - 269

Published: Jan. 1, 2024

Language: Английский

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Exploring the Antimicrobial Potential of New Selenium- N-Heterocyclic Carbene Complexes and Their Benzimidazolium Salts: Synthesis, Characterization, Biological Evaluation, and Docking Insights

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 16, 2024

The present work, describes the synthesis and antimicrobial evaluation of new selenium-NHC adducts (3a-e) and their corresponding benzimidazolium salts (2a-e). Specific synthetic approaches were employed, resulting in compounds with satisfactory stability under humid aerated conditions. Characterization by spectroscopic methods confirmed structural changes upon selenium incorporation. Biological evaluations revealed varying antifungal activities among synthesized compounds. results indicated that exhibited significantly enhanced compared to reference agents. For instance, compound 2a demonstrated an IC₅₀ value 6.25 µg/mL against Candida albicans, which was comparable Caspofungin (6.25 µg/mL). Similarly, 2e strong antibacterial activity Staphylococcus aureus, 0.8 µg/mL, outperforming Ampicillin (1.56 In contrast, moderate minimal activity, 3e showing highest 25 but failing surpass agent. To explore potential mechanism action, molecular docking studies conducted E. coli DNA gyrase CYP51. demonstrate exhibit significant binding affinity both enzymes, indicating potential. These affinities suggest these molecules could be effective dual-action

Language: Английский

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