Adsorption and intercalation of benznidazole and nifurtimox in montmorillonite: An experimental-theoretical study

Pérez de la Luz, Alexander; Jiménez-Mondragón, Alfredo; Soriano-Santiago, Miriam; Alva-Ensastegui, J. C.; Soto-Estrada, Ana María; Ortiz-Quiñonez, Jose Luis; Campos-Fernandez, Linda Verónica; Barrientos-Salcedo, Carolina; Lara, Víctor Hugo; Herrera-Valencia, Edtson Emilio; Soriano-Correa, Catalina; Sainz-Díaz, C. Ignacio

Adsorption and intercalation of benznidazole and nifurtimox in montmorillonite: An experimental-theoretical study

American trypanosomiasis or Chagas disease, caused by Trypanosoma cruzi , remains a therapeutic challenge worldwide. Benznidazole (BNZ) and Nifurtimox (NFX) are drugs used for its treatment; however, they are not efficacy in the chronic phase of the disease, which leads to high toxicity due to prolo...

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Autores:	Pérez de la Luz, Alexander, Jiménez-Mondragón, Alfredo, Soriano-Santiago, Miriam, Alva-Ensastegui, J. C., Soto-Estrada, Ana María, Ortiz-Quiñonez, Jose Luis, Campos-Fernandez, Linda Verónica, Barrientos-Salcedo, Carolina, Lara, Víctor Hugo, Herrera-Valencia, Edtson Emilio, Soriano-Correa, Catalina, Sainz-Díaz, C. Ignacio
Tipo de recurso:	artículo
Estado:	Versión publicada
Fecha de publicación:	2026
País:	España
Institución:	Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:	DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:	oai:digital.csic.es:10261/417506
Acceso en línea:	http://hdl.handle.net/10261/417506 https://doi.org/10.1016/j.clay.2026.108142
Access Level:	acceso abierto
Palabra clave:	Trypanosoma cruzi Benznidazole Nifurtimox Clay-drug nanocomplexes High toxicity Molecular modeling Clay minerals DFT calculations Intercalation

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spelling	Adsorption and intercalation of benznidazole and nifurtimox in montmorillonite: An experimental-theoretical studyPérez de la Luz, AlexanderJiménez-Mondragón, AlfredoSoriano-Santiago, MiriamAlva-Ensastegui, J. C.Soto-Estrada, Ana MaríaOrtiz-Quiñonez, Jose LuisCampos-Fernandez, Linda VerónicaBarrientos-Salcedo, CarolinaLara, Víctor HugoHerrera-Valencia, Edtson EmilioSoriano-Correa, CatalinaSainz-Díaz, C. IgnacioTrypanosoma cruziBenznidazoleNifurtimoxClay-drug nanocomplexesHigh toxicityMolecular modelingClay mineralsDFT calculationsIntercalationAmerican trypanosomiasis or Chagas disease, caused by Trypanosoma cruzi , remains a therapeutic challenge worldwide. Benznidazole (BNZ) and Nifurtimox (NFX) are drugs used for its treatment; however, they are not efficacy in the chronic phase of the disease, which leads to high toxicity due to prolonged use. This research addresses the use of nanomaterials (Nano clay and VHS) as natural systems capable of adsorbing drugs with low water solubility, allowing improved release to reduce adverse effects. The objectives were to study the crystal structures of NFX and BNZ at the atomic scale, using quantum mechanics calculations and experimental techniques (XRD, FTIR, TGA, SEM-EDS), to understand their physicochemical characteristics in the crystalline state, as well as to explore their hydration by molecular dynamics simulations. The intercalation of these drugs in the confined space between the montmorillonite layers was evaluated by DFT calculations to propose novel clay-drug nanocomplexes for enhancing the solubility and bioavailability. The results showed that NFX intercalation in both clays presented a loss of crystallinity, with a displacement of the (001) plane, while BNZ exhibited slight intercalation being adsorbed mainly on the external surfaces of clay mineral solids. Montmorillonite enhanced the stability of these drugs through interactions (hydrogen bonding, electrostatic interactions, and coordination with Na+ cations), adopting parallel orientations with the clay layers. The intercalation of NFX and BNZ into the interlaminar space of montmorillonite was energetically favorable. The design of clay-drug nanocomplexes could be a potential alternative for developing new, more effective and safer therapeutic schemes against Chagas disease.This research was supported by DGAPA-UNAM grant: PAPIIT-IN210023 and by the European Framework Programme Horizon 2020, Horizon-MSCA-2023-SE NANOTRIOSTEO project. APL (CVU: 486958) acknowledges and thanks to Estancias Postdoctorales por México (CONAHCYT- SECIHTI) for the scholarship awarded. AJM (CVU: 582470); MSS (CVU: 739075) and JCAE (CVU: 508398) acknowledge and thank to CONAHCYT for the scholarship awarded and JLOQ acknowledge and thank to the SECTEI/152/2023 project.Peer reviewedElsevier BVEuropean CommissionConsejo Nacional de Humanidades, Ciencias y Tecnologías (México)Sainz-Díaz, C. Ignacio [0000-0002-2539-3926]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202620262026info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/417506https://doi.org/10.1016/j.clay.2026.108142reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/EC/H2020/486958https://doi.org/10.1016/j.clay.2026.108142Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/4175062026-05-22T06:33:51Z
dc.title.none.fl_str_mv	Adsorption and intercalation of benznidazole and nifurtimox in montmorillonite: An experimental-theoretical study
title	Adsorption and intercalation of benznidazole and nifurtimox in montmorillonite: An experimental-theoretical study
spellingShingle	Adsorption and intercalation of benznidazole and nifurtimox in montmorillonite: An experimental-theoretical study Pérez de la Luz, Alexander Trypanosoma cruzi Benznidazole Nifurtimox Clay-drug nanocomplexes High toxicity Molecular modeling Clay minerals DFT calculations Intercalation
title_short	Adsorption and intercalation of benznidazole and nifurtimox in montmorillonite: An experimental-theoretical study
title_full	Adsorption and intercalation of benznidazole and nifurtimox in montmorillonite: An experimental-theoretical study
title_fullStr	Adsorption and intercalation of benznidazole and nifurtimox in montmorillonite: An experimental-theoretical study
title_full_unstemmed	Adsorption and intercalation of benznidazole and nifurtimox in montmorillonite: An experimental-theoretical study
title_sort	Adsorption and intercalation of benznidazole and nifurtimox in montmorillonite: An experimental-theoretical study
dc.creator.none.fl_str_mv	Pérez de la Luz, Alexander Jiménez-Mondragón, Alfredo Soriano-Santiago, Miriam Alva-Ensastegui, J. C. Soto-Estrada, Ana María Ortiz-Quiñonez, Jose Luis Campos-Fernandez, Linda Verónica Barrientos-Salcedo, Carolina Lara, Víctor Hugo Herrera-Valencia, Edtson Emilio Soriano-Correa, Catalina Sainz-Díaz, C. Ignacio
author	Pérez de la Luz, Alexander
author_facet	Pérez de la Luz, Alexander Jiménez-Mondragón, Alfredo Soriano-Santiago, Miriam Alva-Ensastegui, J. C. Soto-Estrada, Ana María Ortiz-Quiñonez, Jose Luis Campos-Fernandez, Linda Verónica Barrientos-Salcedo, Carolina Lara, Víctor Hugo Herrera-Valencia, Edtson Emilio Soriano-Correa, Catalina Sainz-Díaz, C. Ignacio
author_role	author
author2	Jiménez-Mondragón, Alfredo Soriano-Santiago, Miriam Alva-Ensastegui, J. C. Soto-Estrada, Ana María Ortiz-Quiñonez, Jose Luis Campos-Fernandez, Linda Verónica Barrientos-Salcedo, Carolina Lara, Víctor Hugo Herrera-Valencia, Edtson Emilio Soriano-Correa, Catalina Sainz-Díaz, C. Ignacio
author2_role	author author author author author author author author author author author
dc.contributor.none.fl_str_mv	European Commission Consejo Nacional de Humanidades, Ciencias y Tecnologías (México) Sainz-Díaz, C. Ignacio [0000-0002-2539-3926] Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv	Trypanosoma cruzi Benznidazole Nifurtimox Clay-drug nanocomplexes High toxicity Molecular modeling Clay minerals DFT calculations Intercalation
topic	Trypanosoma cruzi Benznidazole Nifurtimox Clay-drug nanocomplexes High toxicity Molecular modeling Clay minerals DFT calculations Intercalation
description	American trypanosomiasis or Chagas disease, caused by Trypanosoma cruzi , remains a therapeutic challenge worldwide. Benznidazole (BNZ) and Nifurtimox (NFX) are drugs used for its treatment; however, they are not efficacy in the chronic phase of the disease, which leads to high toxicity due to prolonged use. This research addresses the use of nanomaterials (Nano clay and VHS) as natural systems capable of adsorbing drugs with low water solubility, allowing improved release to reduce adverse effects. The objectives were to study the crystal structures of NFX and BNZ at the atomic scale, using quantum mechanics calculations and experimental techniques (XRD, FTIR, TGA, SEM-EDS), to understand their physicochemical characteristics in the crystalline state, as well as to explore their hydration by molecular dynamics simulations. The intercalation of these drugs in the confined space between the montmorillonite layers was evaluated by DFT calculations to propose novel clay-drug nanocomplexes for enhancing the solubility and bioavailability. The results showed that NFX intercalation in both clays presented a loss of crystallinity, with a displacement of the (001) plane, while BNZ exhibited slight intercalation being adsorbed mainly on the external surfaces of clay mineral solids. Montmorillonite enhanced the stability of these drugs through interactions (hydrogen bonding, electrostatic interactions, and coordination with Na+ cations), adopting parallel orientations with the clay layers. The intercalation of NFX and BNZ into the interlaminar space of montmorillonite was energetically favorable. The design of clay-drug nanocomplexes could be a potential alternative for developing new, more effective and safer therapeutic schemes against Chagas disease.
publishDate	2026
dc.date.none.fl_str_mv	2026 2026 2026
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/10261/417506 https://doi.org/10.1016/j.clay.2026.108142
url	http://hdl.handle.net/10261/417506 https://doi.org/10.1016/j.clay.2026.108142
dc.language.none.fl_str_mv	Inglés
language_invalid_str_mv	Inglés
dc.relation.none.fl_str_mv	#PLACEHOLDER_PARENT_METADATA_VALUE# info:eu-repo/grantAgreement/EC/H2020/486958 https://doi.org/10.1016/j.clay.2026.108142 Sí
dc.rights.none.fl_str_mv	info:eu-repo/semantics/openAccess
eu_rights_str_mv	openAccess
dc.publisher.none.fl_str_mv	Elsevier BV
publisher.none.fl_str_mv	Elsevier BV
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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Adsorption and intercalation of benznidazole and nifurtimox in montmorillonite: An experimental-theoretical study

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