In-silico design of peptide receptor for carboxyhemoglobin recognition

A series of peptide receptors were designed using an in-silico approach for the recognition of the heme prosthetic group in carboxyhemoglobin (COHb). These peptide chains were designed from the amino acids present in the enzyme Cytochrome b561 (Cyt b561) active site. The evaluation of the interactio...

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Autores:
Rodríguez Salazar, Luna
Guevara Pulido, James
Morales Mendoza, Esteban
Ibla, Francisco
Tipo de recurso:
Fecha de publicación:
2019
Institución:
Universidad El Bosque
Repositorio:
Repositorio U. El Bosque
Idioma:
eng
OAI Identifier:
oai:repositorio.unbosque.edu.co:20.500.12495/2074
Acceso en línea:
http://hdl.handle.net/20.500.12495/2074
https://doi.org/10.1016/j.imu.2019.01.003
Palabra clave:
Transferasas de carboxilo y carbamoilo
Biología molecular
Monóxido de carbono
Active site
Amino acids
Molecular docking
Rights
License
Attribution-NonCommercial-NoDerivatives 4.0 International
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network_acronym_str UNBOSQUE2
network_name_str Repositorio U. El Bosque
repository_id_str
dc.title.spa.fl_str_mv In-silico design of peptide receptor for carboxyhemoglobin recognition
dc.title.translated.none.fl_str_mv In-silico design of peptide receptor for carboxyhemoglobin recognition
title In-silico design of peptide receptor for carboxyhemoglobin recognition
spellingShingle In-silico design of peptide receptor for carboxyhemoglobin recognition
Transferasas de carboxilo y carbamoilo
Biología molecular
Monóxido de carbono
Active site
Amino acids
Molecular docking
title_short In-silico design of peptide receptor for carboxyhemoglobin recognition
title_full In-silico design of peptide receptor for carboxyhemoglobin recognition
title_fullStr In-silico design of peptide receptor for carboxyhemoglobin recognition
title_full_unstemmed In-silico design of peptide receptor for carboxyhemoglobin recognition
title_sort In-silico design of peptide receptor for carboxyhemoglobin recognition
dc.creator.fl_str_mv Rodríguez Salazar, Luna
Guevara Pulido, James
Morales Mendoza, Esteban
Ibla, Francisco
dc.contributor.author.none.fl_str_mv Rodríguez Salazar, Luna
Guevara Pulido, James
Morales Mendoza, Esteban
Ibla, Francisco
dc.contributor.orcid.none.fl_str_mv Guevara Pulido, James [0000-0001-9134-3719]
dc.subject.decs.spa.fl_str_mv Transferasas de carboxilo y carbamoilo
Biología molecular
Monóxido de carbono
topic Transferasas de carboxilo y carbamoilo
Biología molecular
Monóxido de carbono
Active site
Amino acids
Molecular docking
dc.subject.keywords.spa.fl_str_mv Active site
Amino acids
Molecular docking
description A series of peptide receptors were designed using an in-silico approach for the recognition of the heme prosthetic group in carboxyhemoglobin (COHb). These peptide chains were designed from the amino acids present in the enzyme Cytochrome b561 (Cyt b561) active site. The evaluation of the interaction energy of the heme prosthetic group against the Cyt b561 active site was found to be −7.1 kcal/mol. However, after evaluating the interaction energies of the heme group against the different peptides representing the enzyme's active site, a higher affinity was discovered with one particular peptide chain (−8.2 kcal/mol). For the design, the peptide was built preserving the distance between the amino acids involved in the catalytic process of Cyt b561, using methylenes as spacers. Additionally, the peptide was polymerized with styrene, resulting in the following peptide chain poly(styrene)-A(CH 2 ) 5 QW(CH 2 ) 5 GF(CH 2 ) 5 YW(CH 2 ) 6 M(CH 2 ) 5 HA(CH 2 ) 6 G-(styrene)poly. This result promotes the rational design of peptide receptors in the detection and quantification of COHb from the recognition of its prosthetic group.
publishDate 2019
dc.date.issued.none.fl_str_mv 2019
dc.date.accessioned.none.fl_str_mv 2020-03-16T21:53:13Z
dc.date.available.none.fl_str_mv 2020-03-16T21:53:13Z
dc.type.spa.fl_str_mv article
dc.type.coarversion.fl_str_mv http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.coar.fl_str_mv http://purl.org/coar/resource_type/c_6501
dc.type.local.spa.fl_str_mv artículo
dc.identifier.issn.none.fl_str_mv 2352-9148
dc.identifier.uri.none.fl_str_mv http://hdl.handle.net/20.500.12495/2074
dc.identifier.doi.none.fl_str_mv https://doi.org/10.1016/j.imu.2019.01.003
dc.identifier.instname.spa.fl_str_mv instname:Universidad El Bosque
dc.identifier.reponame.spa.fl_str_mv reponame:Repositorio Institucional Universidad El Bosque
dc.identifier.repourl.none.fl_str_mv repourl:https://repositorio.unbosque.edu.co
identifier_str_mv 2352-9148
instname:Universidad El Bosque
reponame:Repositorio Institucional Universidad El Bosque
repourl:https://repositorio.unbosque.edu.co
url http://hdl.handle.net/20.500.12495/2074
https://doi.org/10.1016/j.imu.2019.01.003
dc.language.iso.none.fl_str_mv eng
language eng
dc.relation.ispartofseries.spa.fl_str_mv nformatics in medicine unlocked, 2352-9148, Vol. 14, 2019, p. 1-5
dc.relation.uri.none.fl_str_mv https://www.sciencedirect.com/science/article/pii/S2352914818301977
dc.rights.*.fl_str_mv Attribution-NonCommercial-NoDerivatives 4.0 International
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dc.rights.uri.*.fl_str_mv http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rights.local.spa.fl_str_mv Acceso abierto
dc.rights.accessrights.none.fl_str_mv http://purl.org/coar/access_right/c_abf291
dc.rights.creativecommons.none.fl_str_mv 2019
rights_invalid_str_mv Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
Acceso abierto
http://purl.org/coar/access_right/c_abf291
2019
http://purl.org/coar/access_right/c_abf2
dc.format.mimetype.none.fl_str_mv application/pdf
dc.publisher.spa.fl_str_mv Elsevier
dc.publisher.journal.spa.fl_str_mv Informatics in medicine unlocked
institution Universidad El Bosque
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spelling Rodríguez Salazar, LunaGuevara Pulido, JamesMorales Mendoza, EstebanIbla, FranciscoGuevara Pulido, James [0000-0001-9134-3719]2020-03-16T21:53:13Z2020-03-16T21:53:13Z20192352-9148http://hdl.handle.net/20.500.12495/2074https://doi.org/10.1016/j.imu.2019.01.003instname:Universidad El Bosquereponame:Repositorio Institucional Universidad El Bosquerepourl:https://repositorio.unbosque.edu.coapplication/pdfengElsevierInformatics in medicine unlockednformatics in medicine unlocked, 2352-9148, Vol. 14, 2019, p. 1-5https://www.sciencedirect.com/science/article/pii/S2352914818301977Attribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/Acceso abiertohttp://purl.org/coar/access_right/c_abf2912019http://purl.org/coar/access_right/c_abf2In-silico design of peptide receptor for carboxyhemoglobin recognitionIn-silico design of peptide receptor for carboxyhemoglobin recognitionarticleartículohttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_6501Transferasas de carboxilo y carbamoiloBiología molecularMonóxido de carbonoActive siteAmino acidsMolecular dockingA series of peptide receptors were designed using an in-silico approach for the recognition of the heme prosthetic group in carboxyhemoglobin (COHb). These peptide chains were designed from the amino acids present in the enzyme Cytochrome b561 (Cyt b561) active site. The evaluation of the interaction energy of the heme prosthetic group against the Cyt b561 active site was found to be −7.1 kcal/mol. However, after evaluating the interaction energies of the heme group against the different peptides representing the enzyme's active site, a higher affinity was discovered with one particular peptide chain (−8.2 kcal/mol). For the design, the peptide was built preserving the distance between the amino acids involved in the catalytic process of Cyt b561, using methylenes as spacers. Additionally, the peptide was polymerized with styrene, resulting in the following peptide chain poly(styrene)-A(CH 2 ) 5 QW(CH 2 ) 5 GF(CH 2 ) 5 YW(CH 2 ) 6 M(CH 2 ) 5 HA(CH 2 ) 6 G-(styrene)poly. This result promotes the rational design of peptide receptors in the detection and quantification of COHb from the recognition of its prosthetic group.CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8805https://repositorio.unbosque.edu.co/bitstreams/7deb9a09-b6e6-4222-aa13-bcb9fc4b074e/download4460e5956bc1d1639be9ae6146a50347MD53LICENSElicense.txtlicense.txttext/plain; charset=utf-81748https://repositorio.unbosque.edu.co/bitstreams/b8786c1b-d902-4b7a-ac1f-bdbe9f68735c/download8a4605be74aa9ea9d79846c1fba20a33MD54THUMBNAILLuna R.-S., James G.-P., Esteban M.-M., Francisco I.,_2019.pdf.jpgLuna R.-S., James G.-P., Esteban M.-M., Francisco I.,_2019.pdf.jpgIM Thumbnailimage/jpeg12351https://repositorio.unbosque.edu.co/bitstreams/09c48582-82ad-465e-8b24-37c0ed082a92/downloadca95ac0108b77ca0f10f847bb05431e2MD55ORIGINALLuna R.-S., James G.-P., Esteban M.-M., Francisco I.,_2019.pdfLuna R.-S., James G.-P., Esteban M.-M., Francisco I.,_2019.pdfapplication/pdf1440298https://repositorio.unbosque.edu.co/bitstreams/39e767a4-2321-44f7-93eb-41c79d735dd8/download32d39eec14c2197bde9954b17bf33cedMD51TEXTLuna R.-S., James G.-P., Esteban M.-M., Francisco I.,_2019.pdf.txtLuna R.-S., James G.-P., Esteban M.-M., Francisco I.,_2019.pdf.txtExtracted texttext/plain27006https://repositorio.unbosque.edu.co/bitstreams/8820d612-f1f4-41df-b002-df500b6e58e1/downloadbd893dadac079451fbbf66c2d6c257e3MD5620.500.12495/2074oai:repositorio.unbosque.edu.co:20.500.12495/20742024-02-07 04:48:34.206http://creativecommons.org/licenses/by-nc-nd/4.0/Attribution-NonCommercial-NoDerivatives 4.0 Internationalopen.accesshttps://repositorio.unbosque.edu.coRepositorio Institucional Universidad El Bosquebibliotecas@biteca.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