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The First Snake Venom KTS/Disintegrins-Integrin Interactions Using Bioinformatics Approaches.
Khamessi, Oussema; Ben Mabrouk, Hazem; Kamoun, Selim; Hkimi, Chaima; Ghedira, Kais; Kharrat, Riadh.
Afiliación
  • Khamessi O; Laboratoire des Venins et Biomolécules Thérapeutiques, Pasteur Institute of Tunis, University of Tunis El Manar, 13 Place Pasteur BP 74, Tunis 1002, Tunisia.
  • Ben Mabrouk H; Institut de Biotechnologie de Sidi Thabet, Université de la Manouba, Ariana BP-66, Manouba 2010, Tunisia.
  • Kamoun S; Laboratoire des Venins et Biomolécules Thérapeutiques, Pasteur Institute of Tunis, University of Tunis El Manar, 13 Place Pasteur BP 74, Tunis 1002, Tunisia.
  • Hkimi C; Laboratory of Bioinformatics, Biomathematics and Biostatistics (LR20IPT09), Pasteur Institute of Tunis, University of Tunis El Manar, Tunis 1002, Tunisia.
  • Ghedira K; Laboratory of Bioinformatics, Biomathematics and Biostatistics (LR20IPT09), Pasteur Institute of Tunis, University of Tunis El Manar, Tunis 1002, Tunisia.
  • Kharrat R; Laboratory of Bioinformatics, Biomathematics and Biostatistics (LR20IPT09), Pasteur Institute of Tunis, University of Tunis El Manar, Tunis 1002, Tunisia.
Molecules ; 28(1)2022 Dec 31.
Article en En | MEDLINE | ID: mdl-36615520
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 α1ß1 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 α1ß1 receptors, which could improve the selection process of the best active molecules for antitumor therapies.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Venenos de Serpiente / Desintegrinas Tipo de estudio: Prognostic_studies Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2022 Tipo del documento: Article País de afiliación: Túnez Pais de publicación: Suiza
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Venenos de Serpiente / Desintegrinas Tipo de estudio: Prognostic_studies Idioma: En Revista: Molecules Asunto de la revista: BIOLOGIA Año: 2022 Tipo del documento: Article País de afiliación: Túnez Pais de publicación: Suiza