Preparation, Characterization, DFT Calculations, biological evaluations and Molecular docking studies of benzimidazolium-based N-heterocyclic carbenes and selenium-adducts

Altaf, Areeba; Jamil, Faisal; Yaqoob, Munazzah; Adnan Iqbal, Muhammad; Sadique, Shaheen; Manahil, Shaista; Nasir Malik, Shazia; Sohail Shoukat, Umar; khalid, Maria; Ullah Zia, Sami; Nadeem, Haris; Tauseef Haider, Mohammad

doi:10.1016/j.ica.2024.122348

Inorganica Chimica Acta

2025

DOI: 10.1016/j.ica.2024.122348

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Preparation, Characterization, DFT Calculations, biological evaluations and Molecular docking studies of benzimidazolium-based N-heterocyclic carbenes and selenium-adducts

Areeba Altaf,

Faisal Jamil,

Munazzah Yaqoob

et al.

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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

BOUALIA,

SANDELI,

BOULEBD

et al. 2024

Preprint

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

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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

BOUALIA,

SANDELI,

BOULEBD

et al. 2024

Preprint

View full text Add to dashboard Cite

show abstract

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Preparation, Characterization, DFT Calculations, biological evaluations and Molecular docking studies of benzimidazolium-based N-heterocyclic carbenes and selenium-adducts

Cited by 1 publication

References 77 publications

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

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

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