Nano-Liposomal Beetroot Phyto-Pigment in Photodynamic Therapy as a Prospective Green Approach for Cancer Management: In Vitro Evaluation and Molecular Dynamic Simulation
Abstract
:1. Introduction
2. Materials and Methods
2.1. Materials
2.2. Plant Material and Preparation of the Beetroot Juice
2.3. HPLC Analysis
2.4. Spectroscopic Properties of BRJ and Standard Betanin
2.5. Evaluation of Singlet Oxygen Generation
2.6. Molecular Dynamic Simulation Study (MD)
2.7. Preparation of Liposomes Loaded with BRJ (Lip-BRJ) and with Standard Betanin (Lip-Bet)
2.8. Characterization of the Prepared Liposomes
2.9. In Vitro Assessment of Photodynamic Activity
2.9.1. Cell Lines and Cell Culture
2.9.2. Dark Cytotoxicity
2.9.3. Photocytotoxicity
Statistical Analysis
3. Results
3.1. HPLC of Betanin in Beetroot Extract
3.2. Spectroscopic Properties of BRJ and Betanin
3.3. Singlet Oxygen Generation
3.4. Molecular Docking and Molecular Dynamic Simulation
3.4.1. Molecular Dynamic and System Stability
3.4.2. The Binding Free Energy Thermodynamic Calculations
3.4.3. Identification of the Residues Involved in Betanin Binding to Bcl2 Receptors and Interaction Network Profiles
3.4.4. Principal Component Analysis (PCA)
3.5. Preparation and Characterization of Liposomes
3.6. In Vitro Photodynamic Activity
4. Discussion
5. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Energy Components (kcal/mol) | |||||
---|---|---|---|---|---|
Protein Complex | ΔEvdW | ΔEelec | ΔGgas | ΔGsolv | ΔGbind |
Betanin-Bcl2 | −42.42 ± 0.36 | −152.86 ± 1.63 | −195.28 ± 1.61 | 154.34 ± 1.37 | −40.94 ± 0.42 |
Liposomes | Encapsulation Efficiency % | Loading Capacity % | Particle Size (nm) | Zeta Potential (mV) | PDI |
---|---|---|---|---|---|
Empty Liposomes | - | - | 210 ± 20 | −19 ± 6.0 | 0.3 |
Lip-BRJ | 61.9 ± 5.3 | 12 ± 4.0 | 441.5 ± 160 | −43.7 ± 7.5 | 0.4 |
Lip-Bet | 65.2 ± 3.0 | 14 ± 3.0 | 233.0 ± 60 | −23.0 ± 8.0 | 0.4 |
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Fadeel, D.A.; Fadel, M.; El-Kholy, A.I.; El-Rashedy, A.A.; Mohsen, E.; Ezzat, M.I.; Issa, M.Y. Nano-Liposomal Beetroot Phyto-Pigment in Photodynamic Therapy as a Prospective Green Approach for Cancer Management: In Vitro Evaluation and Molecular Dynamic Simulation. Pharmaceutics 2024, 16, 1038. https://doi.org/10.3390/pharmaceutics16081038
Fadeel DA, Fadel M, El-Kholy AI, El-Rashedy AA, Mohsen E, Ezzat MI, Issa MY. Nano-Liposomal Beetroot Phyto-Pigment in Photodynamic Therapy as a Prospective Green Approach for Cancer Management: In Vitro Evaluation and Molecular Dynamic Simulation. Pharmaceutics. 2024; 16(8):1038. https://doi.org/10.3390/pharmaceutics16081038
Chicago/Turabian StyleFadeel, Doaa Abdel, Maha Fadel, Abdullah Ibrahim El-Kholy, Ahmed A. El-Rashedy, Engy Mohsen, Marwa I. Ezzat, and Marwa Y. Issa. 2024. "Nano-Liposomal Beetroot Phyto-Pigment in Photodynamic Therapy as a Prospective Green Approach for Cancer Management: In Vitro Evaluation and Molecular Dynamic Simulation" Pharmaceutics 16, no. 8: 1038. https://doi.org/10.3390/pharmaceutics16081038