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<p>Metal-organic frameworks (MOFs) constructed using Fe (III) ion and benzene-1,3,5-tricarboxylate ligand by a solvent-based method and formulated as [Fe<sub>3</sub>(btc)<sub>2</sub>] is herein reported. The synthesized compound was characterized by powder X-ray diffraction (PXRD), Braunuer Emmet Teller (BET) analysis, and Scanning Electron Microscope (SEM). The diffraction pattern of the drug-loaded MOFs showed the appearance of new peaks and a decrease in the intensity of some peaks. The BET pore volume of synthesized [Fe<sub>3</sub>(btc)<sub>2</sub>] and [Fe<sub>3</sub>(btc)<sub>2</sub>]@COD` were 0.290cc g<sup>−1</sup> and 0.059 cc g<sup>−1</sup> respectively while the BET surface area of synthesized [Fe<sub>3</sub>(btc)<sub><b>2</b></sub><b>]</b> and [Fe<sub>3</sub>(btc)<sub>2</sub>]@COD` were 849.63 m<sup>2</sup> g<sup>−1</sup> and 203.4 m<sup>2</sup> g<sup>−1</sup> respectively confirming the incorporation of codeine into [Fe<sub>3</sub>(btc)<sub>2</sub>], the BET analysis confirmed that the codeine was loaded into the pore cavity of [Fe<sub>3</sub>(btc)<sub>2</sub>]. The [Fe<sub>3</sub>(btc)<sub>2</sub>] was observed to encapsulate 249&#xa0;mg of codeine drug per 200&#xa0;mg of [Fe<sub>3</sub>(btc)<sub>2</sub>], with a loading efficiency of 91%. Binding energy calculations (DFT) revealed strong interactions, with HOMO localized on codeine and LUMO on trimesic acid, reducing the HOMO-LUMO gap from 5.3&#xa0;eV (MOF) to 4.19&#xa0;eV (MOF-Codeine). Molecular dynamics (100 ns) showed stable codeine binding via hydrogen bonding and π-cation interactions, enhanced by water-mediated effects. Molecular docking confirmed stronger binding affinity for codeine (Glide score: -4.349&#xa0;kcal/mol) compared to nitrogen (-2.632&#xa0;kcal/mol), attributed to hydrogen bonding and π-cation interactions. These results highlight [Fe₃(btc)₂] as a promising drug delivery system with high loading capacity and stable host-guest interactions.</p>

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Iron(III)-Tricarboxylate Metal-Orgonic Framework (MOF) as drug carrier in the loading of codeine

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年10月9日

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  • Mary O. Ologe,
  • Sunday J. Olatunji,
  • Elizabeth Ademola,
  • Gabriel K. Obiyenwa,
  • Vincent O. Adimula,
  • Hadley S. Clayton,
  • Ezekiel G. Adeyeni,
  • Allen T. Gordon,
  • Adedibu C. Tella

摘要

Metal-organic frameworks (MOFs) constructed using Fe (III) ion and benzene-1,3,5-tricarboxylate ligand by a solvent-based method and formulated as [Fe3(btc)2] is herein reported. The synthesized compound was characterized by powder X-ray diffraction (PXRD), Braunuer Emmet Teller (BET) analysis, and Scanning Electron Microscope (SEM). The diffraction pattern of the drug-loaded MOFs showed the appearance of new peaks and a decrease in the intensity of some peaks. The BET pore volume of synthesized [Fe3(btc)2] and [Fe3(btc)2]@COD` were 0.290cc g−1 and 0.059 cc g−1 respectively while the BET surface area of synthesized [Fe3(btc)2] and [Fe3(btc)2]@COD` were 849.63 m2 g−1 and 203.4 m2 g−1 respectively confirming the incorporation of codeine into [Fe3(btc)2], the BET analysis confirmed that the codeine was loaded into the pore cavity of [Fe3(btc)2]. The [Fe3(btc)2] was observed to encapsulate 249 mg of codeine drug per 200 mg of [Fe3(btc)2], with a loading efficiency of 91%. Binding energy calculations (DFT) revealed strong interactions, with HOMO localized on codeine and LUMO on trimesic acid, reducing the HOMO-LUMO gap from 5.3 eV (MOF) to 4.19 eV (MOF-Codeine). Molecular dynamics (100 ns) showed stable codeine binding via hydrogen bonding and π-cation interactions, enhanced by water-mediated effects. Molecular docking confirmed stronger binding affinity for codeine (Glide score: -4.349 kcal/mol) compared to nitrogen (-2.632 kcal/mol), attributed to hydrogen bonding and π-cation interactions. These results highlight [Fe₃(btc)₂] as a promising drug delivery system with high loading capacity and stable host-guest interactions.