Preparation and Characterization of Muscone Oil-Based Cyclodextrin Metal–Organic Frameworks: Molecular Dynamics Simulations and Stability Evaluation
<b>Objective:</b> Muscone (MUS), a primary active component of musk, is known for its significant pharmacological properties. However, its clinical application is limited due to poor water solubility and moderate stability. This study aims to address these limitations by encapsulating MU...
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| author | Zifan Qiao Lihua Chen Mubarak G. Bello Shiyu Huang |
| author_facet | Zifan Qiao Lihua Chen Mubarak G. Bello Shiyu Huang |
| author_sort | Zifan Qiao |
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| description | <b>Objective:</b> Muscone (MUS), a primary active component of musk, is known for its significant pharmacological properties. However, its clinical application is limited due to poor water solubility and moderate stability. This study aims to address these limitations by encapsulating MUS within biodegradable γ-cyclodextrin metal–organic frameworks (γ-CD-MOFs) using a solvent-free method to enable oral MUS delivery by improving solubility and stability, pending in vivo validation. <b>Methods:</b> MUS was encapsulated into γ-CD-MOFs using a solvent-free method, achieving an optimal loading rate of 10.6 ± 0.7%. Comprehensive characterization was performed using scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and thermogravimetric analysis (TGA). Biocompatibility was assessed using RAW264.7 cells, and molecular dynamics simulations were conducted to study the interactions between MUS and γ-CD-MOFs. <b>Results:</b> Characterization techniques confirmed the successful encapsulation of MUS into γ-CD-MOFs. Biocompatibility studies revealed no cytotoxicity, indicating that the system is safe for drug delivery. Molecular dynamics simulations showed that MUS preferentially occupies the large spherical cages of γ-CD-MOFs, driven by non-covalent interactions. Solubility tests and in vitro release studies demonstrated that the solubility of MUS was improved after encapsulation within γ-CD-MOFs. Stability assessments indicated that γ-CD-MOFs significantly enhanced the thermal and photostability of MUS, with high residual amounts remaining under various storage conditions. <b>Conclusions:</b> This study demonstrates the potential of γ-CD-MOFs to solidify MUS, enhance its solubility, and improve its storage stability, providing a foundation for its future use in pharmaceutical applications. |
| format | Article |
| id | doaj-art-e9beb90f50274d2f8db4d59722c4c928 |
| institution | OA Journals |
| issn | 1999-4923 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Pharmaceutics |
| spelling | doaj-art-e9beb90f50274d2f8db4d59722c4c9282025-08-20T02:28:20ZengMDPI AGPharmaceutics1999-49232025-04-0117449710.3390/pharmaceutics17040497Preparation and Characterization of Muscone Oil-Based Cyclodextrin Metal–Organic Frameworks: Molecular Dynamics Simulations and Stability EvaluationZifan Qiao0Lihua Chen1Mubarak G. Bello2Shiyu Huang3Key Laboratory of Modern Preparation of TCM, Ministry of Education, Jiangxi University of Chinese Medicine, No. 1688, Meiling Road, Nanchang 330004, ChinaKey Laboratory of Modern Preparation of TCM, Ministry of Education, Jiangxi University of Chinese Medicine, No. 1688, Meiling Road, Nanchang 330004, ChinaKey Laboratory of Modern Preparation of TCM, Ministry of Education, Jiangxi University of Chinese Medicine, No. 1688, Meiling Road, Nanchang 330004, ChinaSchool of Pharmacy, Jiangxi Science and Technology Normal University, Nanchang 330013, China<b>Objective:</b> Muscone (MUS), a primary active component of musk, is known for its significant pharmacological properties. However, its clinical application is limited due to poor water solubility and moderate stability. This study aims to address these limitations by encapsulating MUS within biodegradable γ-cyclodextrin metal–organic frameworks (γ-CD-MOFs) using a solvent-free method to enable oral MUS delivery by improving solubility and stability, pending in vivo validation. <b>Methods:</b> MUS was encapsulated into γ-CD-MOFs using a solvent-free method, achieving an optimal loading rate of 10.6 ± 0.7%. Comprehensive characterization was performed using scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and thermogravimetric analysis (TGA). Biocompatibility was assessed using RAW264.7 cells, and molecular dynamics simulations were conducted to study the interactions between MUS and γ-CD-MOFs. <b>Results:</b> Characterization techniques confirmed the successful encapsulation of MUS into γ-CD-MOFs. Biocompatibility studies revealed no cytotoxicity, indicating that the system is safe for drug delivery. Molecular dynamics simulations showed that MUS preferentially occupies the large spherical cages of γ-CD-MOFs, driven by non-covalent interactions. Solubility tests and in vitro release studies demonstrated that the solubility of MUS was improved after encapsulation within γ-CD-MOFs. Stability assessments indicated that γ-CD-MOFs significantly enhanced the thermal and photostability of MUS, with high residual amounts remaining under various storage conditions. <b>Conclusions:</b> This study demonstrates the potential of γ-CD-MOFs to solidify MUS, enhance its solubility, and improve its storage stability, providing a foundation for its future use in pharmaceutical applications.https://www.mdpi.com/1999-4923/17/4/497musconeγ-cyclodextrinmetal–organic frameworkmolecular modelingstability |
| spellingShingle | Zifan Qiao Lihua Chen Mubarak G. Bello Shiyu Huang Preparation and Characterization of Muscone Oil-Based Cyclodextrin Metal–Organic Frameworks: Molecular Dynamics Simulations and Stability Evaluation Pharmaceutics muscone γ-cyclodextrin metal–organic framework molecular modeling stability |
| title | Preparation and Characterization of Muscone Oil-Based Cyclodextrin Metal–Organic Frameworks: Molecular Dynamics Simulations and Stability Evaluation |
| title_full | Preparation and Characterization of Muscone Oil-Based Cyclodextrin Metal–Organic Frameworks: Molecular Dynamics Simulations and Stability Evaluation |
| title_fullStr | Preparation and Characterization of Muscone Oil-Based Cyclodextrin Metal–Organic Frameworks: Molecular Dynamics Simulations and Stability Evaluation |
| title_full_unstemmed | Preparation and Characterization of Muscone Oil-Based Cyclodextrin Metal–Organic Frameworks: Molecular Dynamics Simulations and Stability Evaluation |
| title_short | Preparation and Characterization of Muscone Oil-Based Cyclodextrin Metal–Organic Frameworks: Molecular Dynamics Simulations and Stability Evaluation |
| title_sort | preparation and characterization of muscone oil based cyclodextrin metal organic frameworks molecular dynamics simulations and stability evaluation |
| topic | muscone γ-cyclodextrin metal–organic framework molecular modeling stability |
| url | https://www.mdpi.com/1999-4923/17/4/497 |
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