Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study

Context: Lenalidomide (LEN) is used for the treatment of myeloma blood cancer disease. It has become one of the most efficient drugs to halt this disease. LEN is a low-soluble drug in aqueous media. The search of a pharmaceutical preparation to improve the bioavailability and, therefore, to optimize...

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Autores: Meruvia-Rojas, Yumeida V., Molina-Montes, Esther, Hernández-Laguna, Alfonso, Sainz-Díaz, C. Ignacio
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2024
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:dnet:digitalcsic_::b67b5480aad6abfd3324df6eef3e4abb
Acceso en línea:http://hdl.handle.net/10261/374783
Access Level:acceso abierto
Palabra clave:Cancer
Crystal structure
DFT
Force field
Intercalation
Lenalidomide
Multiple myeloma
Polymorphism
Smectite
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spelling Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational studyMeruvia-Rojas, Yumeida V.Molina-Montes, EstherHernández-Laguna, AlfonsoSainz-Díaz, C. IgnacioCancerCrystal structureDFTForce fieldIntercalationLenalidomideMultiple myelomaPolymorphismSmectiteContext: Lenalidomide (LEN) is used for the treatment of myeloma blood cancer disease. It has become one of the most efficient drugs to halt this disease. LEN is a low-soluble drug in aqueous media. The search of a pharmaceutical preparation to improve the bioavailability and, therefore, to optimize its efficiency is an important issue for pharmaceutical industries and health care. The use of natural excipients such as montmorillonite (MNT) can provide changes in the physical–chemical properties for improving the bioavailability of this drug. We present the first computational study at the atomic scale of the periodic crystal forms of the polymorphs for this anticancer drug, highly demanded in the pharmacy market. In addition, we propose a pharmaceutical preparation by intercalation of LEN in natural MNT. So, our calculations predict that LEN can be intercalated in the interlayer space of MNT, and be released in aqueous media, and physiological aqueous media in consequence. This release process is a more exothermic reaction than the unpacking energy of any of its polymorphs. Besides, the infrared spectra of the LEN molecule and its crystal polymorphs, and LEN intercalated in the confined space of MNT, have been calculated at different levels of theory. The band frequencies have been assigned, matching with the experimental bands, predicting the use of this technique for experimental studies. Method: In this work, the method is aimed to explore this research at the atomic and molecular level by using computational modelling methods including INTERFACE FF and other FF along with quantum mechanical calculations (Dmol and CASTEP) of 3-D periodical systems applying periodical boundary conditions. Models of the isolated molecule and two polymorphs of the crystal structures, with the model of bulk water and LEN intercalated in the MNT model, have been considered. An analysis of the intermolecular interactions is accomplished.Open Access funding provided thanks to the CRUE-CSIC agreement with Springer Nature. Partial support came from the European COST Actions CA17120 and DYNALIFE supported by the EU Framework Programme Horizon 2020 and the JAEINT_22_00028 project of Spanish Science and Innovation Ministry project PID2022-137603OB-I00.Springer NatureConsejo Superior de Investigaciones Científicas (España)European CommissionMinisterio de Ciencia e Innovación (España)Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2024202420252024info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/374783reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/H2020/CA17120info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-137603OB-I00http://dx.doi.org/10.1007/s00894-024-06210-wSíinfo:eu-repo/semantics/openAccessoai:dnet:digitalcsic_::b67b5480aad6abfd3324df6eef3e4abb2026-05-22T06:33:51Z
dc.title.none.fl_str_mv Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study
title Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study
spellingShingle Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study
Meruvia-Rojas, Yumeida V.
Cancer
Crystal structure
DFT
Force field
Intercalation
Lenalidomide
Multiple myeloma
Polymorphism
Smectite
title_short Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study
title_full Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study
title_fullStr Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study
title_full_unstemmed Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study
title_sort Intercalation of the anticancer drug lenalidomide into montmorillonite for bioavailability improvement: a computational study
dc.creator.none.fl_str_mv Meruvia-Rojas, Yumeida V.
Molina-Montes, Esther
Hernández-Laguna, Alfonso
Sainz-Díaz, C. Ignacio
author Meruvia-Rojas, Yumeida V.
author_facet Meruvia-Rojas, Yumeida V.
Molina-Montes, Esther
Hernández-Laguna, Alfonso
Sainz-Díaz, C. Ignacio
author_role author
author2 Molina-Montes, Esther
Hernández-Laguna, Alfonso
Sainz-Díaz, C. Ignacio
author2_role author
author
author
dc.contributor.none.fl_str_mv Consejo Superior de Investigaciones Científicas (España)
European Commission
Ministerio de Ciencia e Innovación (España)
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Cancer
Crystal structure
DFT
Force field
Intercalation
Lenalidomide
Multiple myeloma
Polymorphism
Smectite
topic Cancer
Crystal structure
DFT
Force field
Intercalation
Lenalidomide
Multiple myeloma
Polymorphism
Smectite
description Context: Lenalidomide (LEN) is used for the treatment of myeloma blood cancer disease. It has become one of the most efficient drugs to halt this disease. LEN is a low-soluble drug in aqueous media. The search of a pharmaceutical preparation to improve the bioavailability and, therefore, to optimize its efficiency is an important issue for pharmaceutical industries and health care. The use of natural excipients such as montmorillonite (MNT) can provide changes in the physical–chemical properties for improving the bioavailability of this drug. We present the first computational study at the atomic scale of the periodic crystal forms of the polymorphs for this anticancer drug, highly demanded in the pharmacy market. In addition, we propose a pharmaceutical preparation by intercalation of LEN in natural MNT. So, our calculations predict that LEN can be intercalated in the interlayer space of MNT, and be released in aqueous media, and physiological aqueous media in consequence. This release process is a more exothermic reaction than the unpacking energy of any of its polymorphs. Besides, the infrared spectra of the LEN molecule and its crystal polymorphs, and LEN intercalated in the confined space of MNT, have been calculated at different levels of theory. The band frequencies have been assigned, matching with the experimental bands, predicting the use of this technique for experimental studies. Method: In this work, the method is aimed to explore this research at the atomic and molecular level by using computational modelling methods including INTERFACE FF and other FF along with quantum mechanical calculations (Dmol and CASTEP) of 3-D periodical systems applying periodical boundary conditions. Models of the isolated molecule and two polymorphs of the crystal structures, with the model of bulk water and LEN intercalated in the MNT model, have been considered. An analysis of the intermolecular interactions is accomplished.
publishDate 2024
dc.date.none.fl_str_mv 2024
2024
2024
2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/374783
url http://hdl.handle.net/10261/374783
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/EC/H2020/CA17120
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-137603OB-I00
http://dx.doi.org/10.1007/s00894-024-06210-w
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Springer Nature
publisher.none.fl_str_mv Springer Nature
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
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