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...
- 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
- 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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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 |
dc.rights.coar.fl_str_mv |
http://purl.org/coar/access_right/c_abf2 |
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 |
bitstream.url.fl_str_mv |
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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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 |