Characterization of three different benzimidazolium ligands and their organo-selenium complexes by using density functional theory and Raman spectroscopy

Younas, Sobia; Riaz, Aqdas; Nawaz, Haq; Majeed, Muhammad Irfan; Iqbal, Muhammad Adnan; Rashid, Nosheen; Altaf, Areeba; Shoukat, Umar Sohail; Jamil, Faisal; Sehar, Aafia; Munir, Sania; Javed, Mahrosh; Imran, Muhammad

doi:10.1039/d3ra04931k

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2024

2025

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Cited by 3 publications

References 43 publications

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

Altaf,

Jamil,

Yaqoob

et al. 2025

Inorganica Chimica Acta

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

Altaf,

Jamil,

Yaqoob

et al. 2025

Inorganica Chimica Acta

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New ferrocenyl chalcogenated (Se, Te) benzimidazoles, benzimidazolium salts and chalcogenones: Structure, electrochemistry, thermal investigation and antioxidant activity

González,

Sharma,

Villamizar C․

et al. 2025

Journal of Molecular Structure

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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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Characterization of three different benzimidazolium ligands and their organo-selenium complexes by using density functional theory and Raman spectroscopy

Abstract: In this study, Raman spectroscopy along with density functional theory (DFT) calculations have been performed for characterization of three different selenium-based N-heterocyclic carbene (NHC) complexes synthesized from their respective salts.

Cited by 3 publications

References 43 publications

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

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

New ferrocenyl chalcogenated (Se, Te) benzimidazoles, benzimidazolium salts and chalcogenones: Structure, electrochemistry, thermal investigation and antioxidant activity

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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