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<p>Benzimidazolium salts exhibit interesting optoelectronic properties due to their unique structure and electronic features, making them attractive candidates for new functional materials. In the current study, we report the preparation of four new salts of 1-benzyl benzimidazole with variations in alkyl chain length and nature of counterions.&#xa0;The&#xa0;in vitro&#xa0;cytotoxic activity of these salts was tested against human colon cancer (HCT-116) using the MTT assay method, and all synthesized compounds displayed high cytotoxic activity against cancerous cells. Compound <b>2a</b>, a butyl group-substituted benzimidazolium salt, showed the best results in cytotoxic activity against HCT-116 cells, showing an excellent result with the lowest IC<sub>50</sub> value (5.32&#xa0;µM) compared to the standard (10.61&#xa0;µM).&#xa0;Molecular docking studies were employed to understand the protein–ligand interactions. The prepared salts were also characterized by spectroscopic techniques, and their optoelectronic properties were explored theoretically. In this regard, Frontier molecular orbitals (FMOs) analysis revealed that compound 2d has a smaller band gap than other synthesized compounds. The frequency analysis showed good agreement between the theoretical and experimental data. Furthermore, natural bond orbital (NBOs) analysis was performed, and non-linear optical (NLO) properties of synthesized compounds were also evaluated, showing that compound 2d is a much better NLO candidate and shows&#xa0;promising non-linear optical properties as compared to the routinely used standard Urea and other synthesized compounds.</p>

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Photophysical and optoelectronic profiling of cytotoxic 1-benzyl-3-alkylbenzimidazolium salts

  • 期刊论文

  • 发表日期：

    2025年11月12日

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  • Sajid Jamil,
  • Humaira Yasmeen Gondal,
  • Akbar Ali,
  • Muhammad Nisar,
  • Muhammad Ibrahim,
  • Ajaz Hussain,
  • Shanza Munir,
  • Sadia Farooq,
  • A. Rauf Raza,
  • Zain M. Cheema,
  • Hatem A. Abuelizz,
  • Ajmir Khan,
  • Rashad Al-Salahi

摘要

Benzimidazolium salts exhibit interesting optoelectronic properties due to their unique structure and electronic features, making them attractive candidates for new functional materials. In the current study, we report the preparation of four new salts of 1-benzyl benzimidazole with variations in alkyl chain length and nature of counterions. The in vitro cytotoxic activity of these salts was tested against human colon cancer (HCT-116) using the MTT assay method, and all synthesized compounds displayed high cytotoxic activity against cancerous cells. Compound 2a, a butyl group-substituted benzimidazolium salt, showed the best results in cytotoxic activity against HCT-116 cells, showing an excellent result with the lowest IC50 value (5.32 µM) compared to the standard (10.61 µM). Molecular docking studies were employed to understand the protein–ligand interactions. The prepared salts were also characterized by spectroscopic techniques, and their optoelectronic properties were explored theoretically. In this regard, Frontier molecular orbitals (FMOs) analysis revealed that compound 2d has a smaller band gap than other synthesized compounds. The frequency analysis showed good agreement between the theoretical and experimental data. Furthermore, natural bond orbital (NBOs) analysis was performed, and non-linear optical (NLO) properties of synthesized compounds were also evaluated, showing that compound 2d is a much better NLO candidate and shows promising non-linear optical properties as compared to the routinely used standard Urea and other synthesized compounds.