The structural properties of odorants modulate their association to human odorant binding protein

Detalhes bibliográficos
Autor(a) principal: Castro, Tarsila Gabriel
Data de Publicação: 2021
Outros Autores: Silva, C., Matamá, Maria Teresa Gonçalves Macedo, Cavaco-Paulo, Artur
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: https://hdl.handle.net/1822/83931
Resumo: The following are available online at https://www.mdpi.com/2218-273X/11/2/145/s1. Odorant molecules CAS identification are listed in Table S1. Statistical analysis on the comparison of odorant properties (described in Table 1 and Table 2) in Table S2. The Vina grid box in Figure S1, the X-ray and Uniprot hOBP sequences alignment are presented in Figure S2 and the RMSD and cartoon structural superposition in Figures S3 and S4, respectively. Standard scatter plots/linear correlation regression are presented as SM, in Figures S5–S9, evaluating the relation of ΔGbinding to the other properties separately. The docking binding energies against the 4RUN X-ray structure are shown in Table S3.
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spelling The structural properties of odorants modulate their association to human odorant binding proteinhuman odorant-binding proteinodorantsmolecular dynamics simulationsmolecular dockingvirtual screeningScience & TechnologyThe following are available online at https://www.mdpi.com/2218-273X/11/2/145/s1. Odorant molecules CAS identification are listed in Table S1. Statistical analysis on the comparison of odorant properties (described in Table 1 and Table 2) in Table S2. The Vina grid box in Figure S1, the X-ray and Uniprot hOBP sequences alignment are presented in Figure S2 and the RMSD and cartoon structural superposition in Figures S3 and S4, respectively. Standard scatter plots/linear correlation regression are presented as SM, in Figures S5–S9, evaluating the relation of ΔGbinding to the other properties separately. The docking binding energies against the 4RUN X-ray structure are shown in Table S3.The binding of known odorant molecules to the human odorant-binding protein (hOBP) was evaluated in silico. Docking experiments elucidate the preferable binding site and binding affinity of odorant molecules to hOBP. The physicochemical properties molecular weight (MW), vapor pressure (Vp), hydrophobicity level (logP), number of double bonds (NºDB), degree of unsaturation (DoU) and the chemical classification, were selected for the study of odorant modulation. Here, these properties were analyzed concerning 30 pleasant and 30 unpleasant odorants, chosen to represent a wide variety of compounds and to determine their influence on the binding energy to hOBP. Our findings indicate that MW, logP and Vp are the most important odorant variables, directly correlated to odorant-binding energies (ΔGbinding) towards hOBP. Understanding how the odorants behave when complexed with the OBP in human olfaction opens new possibilities for the development of future biotechnological applications, including sensory devices, medical diagnosis, among others.The following funding is acknowledged: the authors thank the support received from the Portuguese Foundation for Science and Technology (FCT) through the strategic funding of UID/BIO/04469/2019 unit and BioTecNorte Operation (NORTE-01-0145-FEDER-000004) funded by the European Regional Development Fund under the scope of Norte2020—Programa Operacional Regional do Norte.MDPIUniversidade do MinhoCastro, Tarsila GabrielSilva, C.Matamá, Maria Teresa Gonçalves MacedoCavaco-Paulo, Artur2021-01-222021-01-22T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/1822/83931engCastro, T.G.; Silva, C.; Matamá, T.; Cavaco-Paulo, A. The Structural Properties of Odorants Modulate Their Association to Human Odorant Binding Protein. Biomolecules 2021, 11, 145. https://doi.org/10.3390/biom110201452218-273X10.3390/biom1102014533499295https://www.mdpi.com/2218-273X/11/2/145info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-07-21T12:02:58Zoai:repositorium.sdum.uminho.pt:1822/83931Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T18:53:02.152186Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv The structural properties of odorants modulate their association to human odorant binding protein
title The structural properties of odorants modulate their association to human odorant binding protein
spellingShingle The structural properties of odorants modulate their association to human odorant binding protein
Castro, Tarsila Gabriel
human odorant-binding protein
odorants
molecular dynamics simulations
molecular docking
virtual screening
Science & Technology
title_short The structural properties of odorants modulate their association to human odorant binding protein
title_full The structural properties of odorants modulate their association to human odorant binding protein
title_fullStr The structural properties of odorants modulate their association to human odorant binding protein
title_full_unstemmed The structural properties of odorants modulate their association to human odorant binding protein
title_sort The structural properties of odorants modulate their association to human odorant binding protein
author Castro, Tarsila Gabriel
author_facet Castro, Tarsila Gabriel
Silva, C.
Matamá, Maria Teresa Gonçalves Macedo
Cavaco-Paulo, Artur
author_role author
author2 Silva, C.
Matamá, Maria Teresa Gonçalves Macedo
Cavaco-Paulo, Artur
author2_role author
author
author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Castro, Tarsila Gabriel
Silva, C.
Matamá, Maria Teresa Gonçalves Macedo
Cavaco-Paulo, Artur
dc.subject.por.fl_str_mv human odorant-binding protein
odorants
molecular dynamics simulations
molecular docking
virtual screening
Science & Technology
topic human odorant-binding protein
odorants
molecular dynamics simulations
molecular docking
virtual screening
Science & Technology
description The following are available online at https://www.mdpi.com/2218-273X/11/2/145/s1. Odorant molecules CAS identification are listed in Table S1. Statistical analysis on the comparison of odorant properties (described in Table 1 and Table 2) in Table S2. The Vina grid box in Figure S1, the X-ray and Uniprot hOBP sequences alignment are presented in Figure S2 and the RMSD and cartoon structural superposition in Figures S3 and S4, respectively. Standard scatter plots/linear correlation regression are presented as SM, in Figures S5–S9, evaluating the relation of ΔGbinding to the other properties separately. The docking binding energies against the 4RUN X-ray structure are shown in Table S3.
publishDate 2021
dc.date.none.fl_str_mv 2021-01-22
2021-01-22T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv https://hdl.handle.net/1822/83931
url https://hdl.handle.net/1822/83931
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Castro, T.G.; Silva, C.; Matamá, T.; Cavaco-Paulo, A. The Structural Properties of Odorants Modulate Their Association to Human Odorant Binding Protein. Biomolecules 2021, 11, 145. https://doi.org/10.3390/biom11020145
2218-273X
10.3390/biom11020145
33499295
https://www.mdpi.com/2218-273X/11/2/145
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron:RCAAP
instname_str Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
instacron_str RCAAP
institution RCAAP
reponame_str Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
repository.mail.fl_str_mv
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