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<p>This research presents a theoretical study to assess the biological activity of a number of imidazole derivatives as potential drug candidates through their interactions with certain biological enzymes using molecular docking techniques. A set of imidazoline derivatives was selected and designed, and their interaction behavior with certain target enzymes was examined. These compounds were obtained by submitting these compounds to the well-known Protein Data Bank (PDB). This study was conducted to determine whether the imidazoline derivatives under study were effective against inhibiting cytochrome P450 types P450 2D6(5tfu), P450 2C19(4gqs), and P450 1A2(2hi4). The results showed that some compounds exhibited strong and localized binding to the enzymes, indicating their potential for use and development as promising drugs. This study reinforces the importance of using chemical computational tools in drug development and reducing drug manufacturing costs.</p>

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Theoretical Study of Imidazoline Derivatives Toward CYP1A2, CYP2C19, and CYP2D6 Enzymes by Docking

  • 期刊论文

  • 发表日期：

    2025年8月26日

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  • Zaheda Ahmed Najim,
  • Shatha S. Othman,
  • Emad A. S. Al-Hyali,
  • Rawaa Ibraheem Mahmood

摘要

This research presents a theoretical study to assess the biological activity of a number of imidazole derivatives as potential drug candidates through their interactions with certain biological enzymes using molecular docking techniques. A set of imidazoline derivatives was selected and designed, and their interaction behavior with certain target enzymes was examined. These compounds were obtained by submitting these compounds to the well-known Protein Data Bank (PDB). This study was conducted to determine whether the imidazoline derivatives under study were effective against inhibiting cytochrome P450 types P450 2D6(5tfu), P450 2C19(4gqs), and P450 1A2(2hi4). The results showed that some compounds exhibited strong and localized binding to the enzymes, indicating their potential for use and development as promising drugs. This study reinforces the importance of using chemical computational tools in drug development and reducing drug manufacturing costs.