Target Prediction of 5,10,15,20-Tetrakis(4′-Sulfonatophenyl)-Porphyrin Using Molecular Docking
Photodynamic therapy has the potential to be a new and effective cancer treatment. Even if in vitro and in vivo research show promise, the molecular mechanism remains unclear. In this study, molecular docking simulations predict the binding affinity of the 5,10,15,20-tetrakis(4′-sulfonatophenyl)-por...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-11-01
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| Series: | Pharmaceutics |
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| Online Access: | https://www.mdpi.com/1999-4923/14/11/2390 |
| _version_ | 1797466799335276544 |
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| author | Ana-Maria Udrea Andra Dinache Angela Staicu Speranta Avram |
| author_facet | Ana-Maria Udrea Andra Dinache Angela Staicu Speranta Avram |
| author_sort | Ana-Maria Udrea |
| collection | DOAJ |
| description | Photodynamic therapy has the potential to be a new and effective cancer treatment. Even if in vitro and in vivo research show promise, the molecular mechanism remains unclear. In this study, molecular docking simulations predict the binding affinity of the 5,10,15,20-tetrakis(4′-sulfonatophenyl)-porphyrin tetraammonium photosensitizer on several potential targets in photodynamic treatment. Our results indicate that this photosensitizer binds to several receptor targets, including B-cell lymphoma 2 (BCL-2) and other related proteins BCL-xL, MCL-1, or A1. The binding affinity of the porphyrin derivative with human serum albumin was determined using UV–vis absorption spectroscopy and predicted using molecular docking. We conclude that the studied porphyrin photosensitizer binds to human serum albumin and may inhibit the cancer cell line through its interactions with HIS and MET AA residues from BCL-2, MCL-1, and β-catenin receptors or through its low estimated free energy of binding when interacting with A1 and BCL-B receptors. |
| first_indexed | 2024-03-09T18:44:48Z |
| format | Article |
| id | doaj.art-3052f8aef6fc40768214367c3b95e5e7 |
| institution | Directory Open Access Journal |
| issn | 1999-4923 |
| language | English |
| last_indexed | 2024-03-09T18:44:48Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Pharmaceutics |
| spelling | doaj.art-3052f8aef6fc40768214367c3b95e5e72023-11-24T06:21:29ZengMDPI AGPharmaceutics1999-49232022-11-011411239010.3390/pharmaceutics14112390Target Prediction of 5,10,15,20-Tetrakis(4′-Sulfonatophenyl)-Porphyrin Using Molecular DockingAna-Maria Udrea0Andra Dinache1Angela Staicu2Speranta Avram3Laser Department, National Institute for Laser, Plasma and Radiation Physics, Atomistilor 409, 077125 Magurele, RomaniaLaser Department, National Institute for Laser, Plasma and Radiation Physics, Atomistilor 409, 077125 Magurele, RomaniaLaser Department, National Institute for Laser, Plasma and Radiation Physics, Atomistilor 409, 077125 Magurele, RomaniaDepartment of Anatomy, Animal Physiology and Biophysics, Faculty of Biology, University of Bucharest, 91-95 Splaiul Independentei, 050095 Bucharest, RomaniaPhotodynamic therapy has the potential to be a new and effective cancer treatment. Even if in vitro and in vivo research show promise, the molecular mechanism remains unclear. In this study, molecular docking simulations predict the binding affinity of the 5,10,15,20-tetrakis(4′-sulfonatophenyl)-porphyrin tetraammonium photosensitizer on several potential targets in photodynamic treatment. Our results indicate that this photosensitizer binds to several receptor targets, including B-cell lymphoma 2 (BCL-2) and other related proteins BCL-xL, MCL-1, or A1. The binding affinity of the porphyrin derivative with human serum albumin was determined using UV–vis absorption spectroscopy and predicted using molecular docking. We conclude that the studied porphyrin photosensitizer binds to human serum albumin and may inhibit the cancer cell line through its interactions with HIS and MET AA residues from BCL-2, MCL-1, and β-catenin receptors or through its low estimated free energy of binding when interacting with A1 and BCL-B receptors.https://www.mdpi.com/1999-4923/14/11/2390molecular dockingin silicocancer therapycancer protein targetBCL-2 family proteinPDT |
| spellingShingle | Ana-Maria Udrea Andra Dinache Angela Staicu Speranta Avram Target Prediction of 5,10,15,20-Tetrakis(4′-Sulfonatophenyl)-Porphyrin Using Molecular Docking Pharmaceutics molecular docking in silico cancer therapy cancer protein target BCL-2 family protein PDT |
| title | Target Prediction of 5,10,15,20-Tetrakis(4′-Sulfonatophenyl)-Porphyrin Using Molecular Docking |
| title_full | Target Prediction of 5,10,15,20-Tetrakis(4′-Sulfonatophenyl)-Porphyrin Using Molecular Docking |
| title_fullStr | Target Prediction of 5,10,15,20-Tetrakis(4′-Sulfonatophenyl)-Porphyrin Using Molecular Docking |
| title_full_unstemmed | Target Prediction of 5,10,15,20-Tetrakis(4′-Sulfonatophenyl)-Porphyrin Using Molecular Docking |
| title_short | Target Prediction of 5,10,15,20-Tetrakis(4′-Sulfonatophenyl)-Porphyrin Using Molecular Docking |
| title_sort | target prediction of 5 10 15 20 tetrakis 4 sulfonatophenyl porphyrin using molecular docking |
| topic | molecular docking in silico cancer therapy cancer protein target BCL-2 family protein PDT |
| url | https://www.mdpi.com/1999-4923/14/11/2390 |
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