Molecular structure, stability and spectroscopic properties of verteporfin and its derivatives – A theoretical insight
The electronic and geometrical structure of the well-known photosensitizer verteporfin VD (1), as well as its guanidine and dicarboxylic acid derivatives VD(Gua)1 (2), VD(COOH)2 (3), and VD(Gua)3 (4) are analyzed using density functional theory (DFT) calculations. The investigation of compound’s the...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2024-01-01
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| Series: | Journal of King Saud University: Science |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1018364723004937 |
| _version_ | 1797422630797574144 |
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| author | Raju Suresh Kumar Abdulrahman I. Almansour Natarajan Arumugam Khloud Ibrahim Al-Shemaimari Sakkarapalayam M. Mahalingam Sakkarapalayam Murugesan Senthil Kumar |
| author_facet | Raju Suresh Kumar Abdulrahman I. Almansour Natarajan Arumugam Khloud Ibrahim Al-Shemaimari Sakkarapalayam M. Mahalingam Sakkarapalayam Murugesan Senthil Kumar |
| author_sort | Raju Suresh Kumar |
| collection | DOAJ |
| description | The electronic and geometrical structure of the well-known photosensitizer verteporfin VD (1), as well as its guanidine and dicarboxylic acid derivatives VD(Gua)1 (2), VD(COOH)2 (3), and VD(Gua)3 (4) are analyzed using density functional theory (DFT) calculations. The investigation of compound’s thermal and kinetic stability supports their potential use as photodynamic therapeutics. Though there are reports about the biological applications of verteporfin and its derivatives, the basic structural futures at molecular level which play a crucial role in their potential applications, are not well-explored. The results of electronic and spectral analyses by DFT calculation in this work reveal important points underlying the applications of these compounds. |
| first_indexed | 2024-03-09T07:36:10Z |
| format | Article |
| id | doaj.art-5074f64dcf7d46019f6fa847a7ecdcf5 |
| institution | Directory Open Access Journal |
| issn | 1018-3647 |
| language | English |
| last_indexed | 2024-03-09T07:36:10Z |
| publishDate | 2024-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of King Saud University: Science |
| spelling | doaj.art-5074f64dcf7d46019f6fa847a7ecdcf52023-12-03T05:39:37ZengElsevierJournal of King Saud University: Science1018-36472024-01-01361103031Molecular structure, stability and spectroscopic properties of verteporfin and its derivatives – A theoretical insightRaju Suresh Kumar0Abdulrahman I. Almansour1Natarajan Arumugam2Khloud Ibrahim Al-Shemaimari3Sakkarapalayam M. Mahalingam4Sakkarapalayam Murugesan Senthil Kumar5Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia; Corresponding author.Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi ArabiaDepartment of Chemistry, 720 Clinic Drive, Purdue University, West Lafayette, IN 47907, USAElectroorganic and Materials Electrochemistry (EME) Division, CSIR-Central Electrochemical Research Institute (CECRI), Karaikudi 630-003, Tamil Nadu, IndiaThe electronic and geometrical structure of the well-known photosensitizer verteporfin VD (1), as well as its guanidine and dicarboxylic acid derivatives VD(Gua)1 (2), VD(COOH)2 (3), and VD(Gua)3 (4) are analyzed using density functional theory (DFT) calculations. The investigation of compound’s thermal and kinetic stability supports their potential use as photodynamic therapeutics. Though there are reports about the biological applications of verteporfin and its derivatives, the basic structural futures at molecular level which play a crucial role in their potential applications, are not well-explored. The results of electronic and spectral analyses by DFT calculation in this work reveal important points underlying the applications of these compounds.http://www.sciencedirect.com/science/article/pii/S1018364723004937DFTNMRPDTVerteporfinGuanidine derivative |
| spellingShingle | Raju Suresh Kumar Abdulrahman I. Almansour Natarajan Arumugam Khloud Ibrahim Al-Shemaimari Sakkarapalayam M. Mahalingam Sakkarapalayam Murugesan Senthil Kumar Molecular structure, stability and spectroscopic properties of verteporfin and its derivatives – A theoretical insight Journal of King Saud University: Science DFT NMR PDT Verteporfin Guanidine derivative |
| title | Molecular structure, stability and spectroscopic properties of verteporfin and its derivatives – A theoretical insight |
| title_full | Molecular structure, stability and spectroscopic properties of verteporfin and its derivatives – A theoretical insight |
| title_fullStr | Molecular structure, stability and spectroscopic properties of verteporfin and its derivatives – A theoretical insight |
| title_full_unstemmed | Molecular structure, stability and spectroscopic properties of verteporfin and its derivatives – A theoretical insight |
| title_short | Molecular structure, stability and spectroscopic properties of verteporfin and its derivatives – A theoretical insight |
| title_sort | molecular structure stability and spectroscopic properties of verteporfin and its derivatives a theoretical insight |
| topic | DFT NMR PDT Verteporfin Guanidine derivative |
| url | http://www.sciencedirect.com/science/article/pii/S1018364723004937 |
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