The First Snake Venom KTS/Disintegrins-Integrin Interactions Using Bioinformatics Approaches
Snake venom contains a number of active molecules that have been shown to possess high anti-tumor activities; disintegrins are an excellent example among these. Their ability to interact and bind with integrins suggests that they could be very valuable molecules for the development of new cancer the...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-12-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/1/325 |
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| author | Oussema Khamessi Hazem Ben Mabrouk Selim Kamoun Chaima Hkimi Kais Ghedira Riadh Kharrat |
| author_facet | Oussema Khamessi Hazem Ben Mabrouk Selim Kamoun Chaima Hkimi Kais Ghedira Riadh Kharrat |
| author_sort | Oussema Khamessi |
| collection | DOAJ |
| description | Snake venom contains a number of active molecules that have been shown to possess high anti-tumor activities; disintegrins are an excellent example among these. Their ability to interact and bind with integrins suggests that they could be very valuable molecules for the development of new cancer therapeutic approaches. However, in the absence of a clear Lysine-Threonine-Serine (KTS) Disintegrins Integrin interaction model, the exact compound features behind it are still unknown. In this study, we investigated the structural characteristics of three KTS-disintegrins and the interaction mechanisms with the α1β1 integrin receptor using in silico bioinformatics approaches. Normal mode analysis showed that the flexibility of the KTSR motif and the C-terminal region play a key role and influence the KTS-Disintegrin-integrin interaction. Protein-protein docking also suggested that the interaction involving the KTSR motif is highly dependent on the residue following K21, S23 and R24. These findings contribute to a better understanding of the KTS-Disintegrin-Integrin structural differences and their interactions with α1β1 receptors, which could improve the selection process of the best active molecules for antitumor therapies. |
| first_indexed | 2024-03-09T09:43:38Z |
| format | Article |
| id | doaj.art-6aedded84cc5460d81e8bccda53610f8 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T09:43:38Z |
| publishDate | 2022-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-6aedded84cc5460d81e8bccda53610f82023-12-02T00:42:15ZengMDPI AGMolecules1420-30492022-12-0128132510.3390/molecules28010325The First Snake Venom KTS/Disintegrins-Integrin Interactions Using Bioinformatics ApproachesOussema Khamessi0Hazem Ben Mabrouk1Selim Kamoun2Chaima Hkimi3Kais Ghedira4Riadh Kharrat5Laboratoire des Venins et Biomolécules Thérapeutiques, Pasteur Institute of Tunis, University of Tunis El Manar, 13 Place Pasteur BP 74, Tunis 1002, TunisiaLaboratoire des Venins et Biomolécules Thérapeutiques, Pasteur Institute of Tunis, University of Tunis El Manar, 13 Place Pasteur BP 74, Tunis 1002, TunisiaLaboratory of Bioinformatics, Biomathematics and Biostatistics (LR20IPT09), Pasteur Institute of Tunis, University of Tunis El Manar, Tunis 1002, TunisiaLaboratory of Bioinformatics, Biomathematics and Biostatistics (LR20IPT09), Pasteur Institute of Tunis, University of Tunis El Manar, Tunis 1002, TunisiaLaboratory of Bioinformatics, Biomathematics and Biostatistics (LR20IPT09), Pasteur Institute of Tunis, University of Tunis El Manar, Tunis 1002, TunisiaLaboratoire des Venins et Biomolécules Thérapeutiques, Pasteur Institute of Tunis, University of Tunis El Manar, 13 Place Pasteur BP 74, Tunis 1002, TunisiaSnake venom contains a number of active molecules that have been shown to possess high anti-tumor activities; disintegrins are an excellent example among these. Their ability to interact and bind with integrins suggests that they could be very valuable molecules for the development of new cancer therapeutic approaches. However, in the absence of a clear Lysine-Threonine-Serine (KTS) Disintegrins Integrin interaction model, the exact compound features behind it are still unknown. In this study, we investigated the structural characteristics of three KTS-disintegrins and the interaction mechanisms with the α1β1 integrin receptor using in silico bioinformatics approaches. Normal mode analysis showed that the flexibility of the KTSR motif and the C-terminal region play a key role and influence the KTS-Disintegrin-integrin interaction. Protein-protein docking also suggested that the interaction involving the KTSR motif is highly dependent on the residue following K21, S23 and R24. These findings contribute to a better understanding of the KTS-Disintegrin-Integrin structural differences and their interactions with α1β1 receptors, which could improve the selection process of the best active molecules for antitumor therapies.https://www.mdpi.com/1420-3049/28/1/325KTS-disintegrinsanti-tumorintegrinbioinformaticsprotein-protein dockingnormal modes analysis |
| spellingShingle | Oussema Khamessi Hazem Ben Mabrouk Selim Kamoun Chaima Hkimi Kais Ghedira Riadh Kharrat The First Snake Venom KTS/Disintegrins-Integrin Interactions Using Bioinformatics Approaches Molecules KTS-disintegrins anti-tumor integrin bioinformatics protein-protein docking normal modes analysis |
| title | The First Snake Venom KTS/Disintegrins-Integrin Interactions Using Bioinformatics Approaches |
| title_full | The First Snake Venom KTS/Disintegrins-Integrin Interactions Using Bioinformatics Approaches |
| title_fullStr | The First Snake Venom KTS/Disintegrins-Integrin Interactions Using Bioinformatics Approaches |
| title_full_unstemmed | The First Snake Venom KTS/Disintegrins-Integrin Interactions Using Bioinformatics Approaches |
| title_short | The First Snake Venom KTS/Disintegrins-Integrin Interactions Using Bioinformatics Approaches |
| title_sort | first snake venom kts disintegrins integrin interactions using bioinformatics approaches |
| topic | KTS-disintegrins anti-tumor integrin bioinformatics protein-protein docking normal modes analysis |
| url | https://www.mdpi.com/1420-3049/28/1/325 |
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