{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,21]],"date-time":"2025-11-21T12:32:29Z","timestamp":1763728349688,"version":"build-2065373602"},"reference-count":45,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2022,12,31]],"date-time":"2022-12-31T00:00:00Z","timestamp":1672444800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Pasteur Institute, Ministry of Health &amp; Ministry of High Education and Scientific Research of Tunisia","award":["30498\/HAM000"],"award-info":[{"award-number":["30498\/HAM000"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>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 \u03b11\u03b21 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 \u03b11\u03b21 receptors, which could improve the selection process of the best active molecules for antitumor therapies.<\/jats:p>","DOI":"10.3390\/molecules28010325","type":"journal-article","created":{"date-parts":[[2023,1,2]],"date-time":"2023-01-02T03:00:59Z","timestamp":1672628459000},"page":"325","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["The First Snake Venom KTS\/Disintegrins-Integrin Interactions Using Bioinformatics Approaches"],"prefix":"10.3390","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3617-5705","authenticated-orcid":false,"given":"Oussema","family":"Khamessi","sequence":"first","affiliation":[{"name":"Laboratoire des Venins et Biomol\u00e9cules Th\u00e9rapeutiques, Pasteur Institute of Tunis, University of Tunis El Manar, 13 Place Pasteur BP 74, Tunis 1002, Tunisia"},{"name":"Institut de Biotechnologie de Sidi Thabet, Universit\u00e9 de la Manouba, Ariana BP-66, Manouba 2010, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hazem","family":"Ben Mabrouk","sequence":"additional","affiliation":[{"name":"Laboratoire des Venins et Biomol\u00e9cules Th\u00e9rapeutiques, Pasteur Institute of Tunis, University of Tunis El Manar, 13 Place Pasteur BP 74, Tunis 1002, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Selim","family":"Kamoun","sequence":"additional","affiliation":[{"name":"Laboratory of Bioinformatics, Biomathematics and Biostatistics (LR20IPT09), Pasteur Institute of Tunis, University of Tunis El Manar, Tunis 1002, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9167-2480","authenticated-orcid":false,"given":"Chaima","family":"Hkimi","sequence":"additional","affiliation":[{"name":"Laboratory of Bioinformatics, Biomathematics and Biostatistics (LR20IPT09), Pasteur Institute of Tunis, University of Tunis El Manar, Tunis 1002, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3387-6493","authenticated-orcid":false,"given":"Kais","family":"Ghedira","sequence":"additional","affiliation":[{"name":"Laboratory of Bioinformatics, Biomathematics and Biostatistics (LR20IPT09), Pasteur Institute of Tunis, University of Tunis El Manar, Tunis 1002, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Riadh","family":"Kharrat","sequence":"additional","affiliation":[{"name":"Laboratoire des Venins et Biomol\u00e9cules Th\u00e9rapeutiques, Pasteur Institute of Tunis, University of Tunis El Manar, 13 Place Pasteur BP 74, Tunis 1002, Tunisia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,12,31]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1016\/j.toxicon.2014.11.233","article-title":"Scorpion venom components as potential candidates for drug development","volume":"93","author":"Ortiz","year":"2015","journal-title":"Toxicon Off. 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