Comparative Binding Study of Gliptins to Bacterial DPP4-like Enzymes for the Treatment of Type 2 Diabetes Mellitus (T2DM)

© 2024 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

Detalles Bibliográficos
Autores: Carpio, Laureano E., Olivares, Marta, Benítez-Páez, Alfonso, Serrano-Candelas, Eva, Barigye, Stephen J., Sanz Herranz, Yolanda, Gozalbes, Rafael
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:digital.csic.es:10261/359421
Acceso en línea:http://hdl.handle.net/10261/359421
Access Level:acceso abierto
Palabra clave:DPP4
Microbiome
Molecular modeling
Type 2 diabetes
Gliptins
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oai_identifier_str oai:digital.csic.es:10261/359421
network_acronym_str ES
network_name_str España
repository_id_str
dc.title.none.fl_str_mv Comparative Binding Study of Gliptins to Bacterial DPP4-like Enzymes for the Treatment of Type 2 Diabetes Mellitus (T2DM)
title Comparative Binding Study of Gliptins to Bacterial DPP4-like Enzymes for the Treatment of Type 2 Diabetes Mellitus (T2DM)
spellingShingle Comparative Binding Study of Gliptins to Bacterial DPP4-like Enzymes for the Treatment of Type 2 Diabetes Mellitus (T2DM)
Carpio, Laureano E.
DPP4
Microbiome
Molecular modeling
Type 2 diabetes
Gliptins
title_short Comparative Binding Study of Gliptins to Bacterial DPP4-like Enzymes for the Treatment of Type 2 Diabetes Mellitus (T2DM)
title_full Comparative Binding Study of Gliptins to Bacterial DPP4-like Enzymes for the Treatment of Type 2 Diabetes Mellitus (T2DM)
title_fullStr Comparative Binding Study of Gliptins to Bacterial DPP4-like Enzymes for the Treatment of Type 2 Diabetes Mellitus (T2DM)
title_full_unstemmed Comparative Binding Study of Gliptins to Bacterial DPP4-like Enzymes for the Treatment of Type 2 Diabetes Mellitus (T2DM)
title_sort Comparative Binding Study of Gliptins to Bacterial DPP4-like Enzymes for the Treatment of Type 2 Diabetes Mellitus (T2DM)
dc.creator.none.fl_str_mv Carpio, Laureano E.
Olivares, Marta
Benítez-Páez, Alfonso
Serrano-Candelas, Eva
Barigye, Stephen J.
Sanz Herranz, Yolanda
Gozalbes, Rafael
author Carpio, Laureano E.
author_facet Carpio, Laureano E.
Olivares, Marta
Benítez-Páez, Alfonso
Serrano-Candelas, Eva
Barigye, Stephen J.
Sanz Herranz, Yolanda
Gozalbes, Rafael
author_role author
author2 Olivares, Marta
Benítez-Páez, Alfonso
Serrano-Candelas, Eva
Barigye, Stephen J.
Sanz Herranz, Yolanda
Gozalbes, Rafael
author2_role author
author
author
author
author
author
dc.contributor.none.fl_str_mv Agència Valenciana de la Innovació
Ministerio de Ciencia, Innovación y Universidades (España)
Agencia Estatal de Investigación (España)
Generalitat Valenciana
Ministerio de Ciencia e Innovación (España)
Olivares, Marta [0000-0002-7966-2781]
Benítez-Páez, Alfonso [0000-0001-5707-4340]
Sanz Herranz, Yolanda [0000-0002-1615-1976]
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv DPP4
Microbiome
Molecular modeling
Type 2 diabetes
Gliptins
topic DPP4
Microbiome
Molecular modeling
Type 2 diabetes
Gliptins
description © 2024 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
publishDate 2024
dc.date.none.fl_str_mv 2024
2024
2024
2024
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/10261/359421
url http://hdl.handle.net/10261/359421
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
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info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-119536RB-I00
info:eu-repo/grantAgreement/AEI//CEX2021-001189-S
Carpio, Laureano E.; Olivares, Marta; Benítez-Páez, Alfonso; Serrano-Candelas, Eva; Barigye, Stephen J.; Sanz Herranz, Yolanda; Gozalbes, Rafael; 2024; Supplemental information Comparative Binding Study of Gliptins to Bacterial DPP4-like Enzymes for the Treatment of Type 2 Diabetes Mellitus (T2DM) [Dataset]; MDPI; https://www.mdpi.com/article/10.3390/ijms25115744/s1
https://doi.org/10.3390/ijms25115744
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
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dc.publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
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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spelling Comparative Binding Study of Gliptins to Bacterial DPP4-like Enzymes for the Treatment of Type 2 Diabetes Mellitus (T2DM)Carpio, Laureano E.Olivares, MartaBenítez-Páez, AlfonsoSerrano-Candelas, EvaBarigye, Stephen J.Sanz Herranz, YolandaGozalbes, RafaelDPP4MicrobiomeMolecular modelingType 2 diabetesGliptins© 2024 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).The role of the gut microbiota and its interplay with host metabolic health, particularly in the context of type 2 diabetes mellitus (T2DM) management, is garnering increasing attention. Dipeptidyl peptidase 4 (DPP4) inhibitors, commonly known as gliptins, constitute a class of drugs extensively used in T2DM treatment. However, their potential interactions with gut microbiota remain poorly understood. In this study, we employed computational methodologies to investigate the binding affinities of various gliptins to DPP4-like homologs produced by intestinal bacteria. The 3D structures of DPP4 homologs from gut microbiota species, including Segatella copri, Phocaeicola vulgatus, Bacteroides uniformis, Parabacteroides merdae, and Alistipes sp., were predicted using computational modeling techniques. Subsequently, molecular dynamics simulations were conducted for 200 ns to ensure the stability of the predicted structures. Stable structures were then utilized to predict the binding interactions with known gliptins through molecular docking algorithms. Our results revealed binding similarities of gliptins toward bacterial DPP4 homologs compared to human DPP4. Specifically, certain gliptins exhibited similar binding scores to bacterial DPP4 homologs as they did with human DPP4, suggesting a potential interaction of these drugs with gut microbiota. These findings could help in understanding the interplay between gliptins and gut microbiota DPP4 homologs, considering the intricate relationship between the host metabolism and microbial communities in the gut.This research was funded through a fellowship for researcher training contracts in companies (INNODOCTO, reference INNTAL32/19/002, INNTA3/2021/16, and INNTA3/2022/20) from the Valencian Agency for Innovation (AVI). This study was also funded by the grant PID2020-119536RB-I00 from the Spanish Ministry of Science, Innovation and Universities (MCIU) and grant APOTIP/2021/035 from Generalitat Valenciana. The authors also acknowledge the award of the Spanish Government MCIU/AEI to the IATA-CSIC as Center of Excellence Accreditation Severo Ochoa (CEX2021-001189-S/MCIU/AEI/10.13039/501100011033).With funding from the Spanish government through the ‘Severo Ochoa Centre of Excellence’ accreditation (CEX2021-001189-S).Peer reviewedMultidisciplinary Digital Publishing InstituteAgència Valenciana de la InnovacióMinisterio de Ciencia, Innovación y Universidades (España)Agencia Estatal de Investigación (España)Generalitat ValencianaMinisterio de Ciencia e Innovación (España)Olivares, Marta [0000-0002-7966-2781]Benítez-Páez, Alfonso [0000-0001-5707-4340]Sanz Herranz, Yolanda [0000-0002-1615-1976]Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2024202420242024info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/359421reponame: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/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PID2020-119536RB-I00info:eu-repo/grantAgreement/AEI//CEX2021-001189-SCarpio, Laureano E.; Olivares, Marta; Benítez-Páez, Alfonso; Serrano-Candelas, Eva; Barigye, Stephen J.; Sanz Herranz, Yolanda; Gozalbes, Rafael; 2024; Supplemental information Comparative Binding Study of Gliptins to Bacterial DPP4-like Enzymes for the Treatment of Type 2 Diabetes Mellitus (T2DM) [Dataset]; MDPI; https://www.mdpi.com/article/10.3390/ijms25115744/s1https://doi.org/10.3390/ijms25115744Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3594212026-05-22T06:33:51Z
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