Study of the interactions of bovine serum albumin with a molybdenum(II) carbonyl complex by spectroscopic and molecular simulation methods
| Autor(a) principal: | |
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| Data de Publicação: | 2018 |
| Outros Autores: | , , , , , , , , |
| Tipo de documento: | Artigo |
| Idioma: | eng |
| Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
| Texto Completo: | http://hdl.handle.net/10451/37910 |
Resumo: | © 2018 Jeremias et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. |
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Study of the interactions of bovine serum albumin with a molybdenum(II) carbonyl complex by spectroscopic and molecular simulation methods© 2018 Jeremias et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.Therapy with inhaled carbon monoxide (CO) is being tested in human clinical trials, yet the alternative use of prodrugs, CO-Releasing Molecules (CORMs), is conceptually advantageous. These molecules are designed to release carbon monoxide in specific tissues, in response to some locally expressed stimulus, where CO can trigger a cytoprotective response. The design of such prodrugs, mostly metal carbonyl complexes, must consider their ADMET profiles, including their interaction with transport plasma proteins. However, the molecular details of this interaction remain elusive. To shed light into this matter, we focused on the CORM prototype [Mo(η5-Cp)(CH2COOH)(CO)3] (ALF414) and performed a detailed molecular characterization of its interaction with bovine serum albumin (BSA), using spectroscopic and computational methods. The experimental results show that ALF414 partially quenches the intrinsic fluorescence of BSA without changing its secondary structure. The interaction between BSA and ALF414 follows a dynamic quenching mechanism, indicating that no stable complex is formed between the protein Trp residues and ALF414. The molecular dynamics simulations are in good agreement with the experimental results and confirm the dynamic and unspecific character of the interaction between ALF414 and BSA. The simulations also provide important insights into the nature of the interactions of this CORM prototype with BSA, which are dominated by hydrophobic contacts, with a contribution from hydrogen bonding. This kind of information is useful for future CORM design.This work was financially supported by Fundação para a Ciência e a Tecnologia, Portugal, through projects PTDC/QUI-BIQ/117799/2010 and Pest-OE/EQB/LA0004/2011. This work was also financially supported by Project LISBOA-01-0145-FEDER-007660 (Microbiologia Molecular, Estrutural e Celular) funded by FEDER funds through COMPETE2020 - Programa Operacional Competitividade e Internacionalização (POCI) and by national funds through FCT - Fundação para a Ciência e a Tecnologia. DL was supported by FCT post-doc fellowship SFRH/BPD/92537. The funder Alfama Lda, owned by Alfama Inc. provided support in the form of salaries for authors [CCR, JDS, ARM] as well as costs for the chemistry [JDS] and biological research [ARM] and initial spectroscopic research at IMM (NCS, AH]. JDS and ARM left Alfama Lda in 2011 when it closed all research activities. CCR resumed his academic position at ITQB in July 2011 and remained as pro-bono manager of Alfama Lda and Board member of Alfama Inc until it was acquired by Proterris Inc in 2017, becoming Proterris (Portugal) Lda. This research was continued at ITQB [CCR, ACC, HFJ spectroscopy; CMS, DL, HFJ, CSB, computational studies] and IMM [NCS, AH, spectroscopic studies] using existing ALF414 stock samples and exclusively financed by Fundação para a Ciência e a Tecnologia, Portugal [project PTDC/QUI-BIQ/117799/2010 and Pest-OE/EQB/LA0004/2011] as well as ITQB institutional funds. Since 2011 neither Alfama Lda nor Proterris Inc played any further financial, scientific or commercial role in this research, which was carried out at the academic level with specific.Public Library of ScienceRepositório da Universidade de LisboaJeremias, Hélia F.Lousa, DianaHollmann, AxelCoelho, Ana C.Baltazar, Carla S.Seixas, João D.Marques, Ana R.Santos, Nuno C.Romão, Carlos C.Soares, Cláudio M.2019-04-12T15:21:30Z20182018-01-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10451/37910engPLoS ONE 13(9): e02046241932-620310.1371/journal.pone.0204624info: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:RCAAP2023-07-14T15:26:29ZPortal AgregadorONG |
| dc.title.none.fl_str_mv |
Study of the interactions of bovine serum albumin with a molybdenum(II) carbonyl complex by spectroscopic and molecular simulation methods |
| title |
Study of the interactions of bovine serum albumin with a molybdenum(II) carbonyl complex by spectroscopic and molecular simulation methods |
| spellingShingle |
Study of the interactions of bovine serum albumin with a molybdenum(II) carbonyl complex by spectroscopic and molecular simulation methods Jeremias, Hélia F. |
| title_short |
Study of the interactions of bovine serum albumin with a molybdenum(II) carbonyl complex by spectroscopic and molecular simulation methods |
| title_full |
Study of the interactions of bovine serum albumin with a molybdenum(II) carbonyl complex by spectroscopic and molecular simulation methods |
| title_fullStr |
Study of the interactions of bovine serum albumin with a molybdenum(II) carbonyl complex by spectroscopic and molecular simulation methods |
| title_full_unstemmed |
Study of the interactions of bovine serum albumin with a molybdenum(II) carbonyl complex by spectroscopic and molecular simulation methods |
| title_sort |
Study of the interactions of bovine serum albumin with a molybdenum(II) carbonyl complex by spectroscopic and molecular simulation methods |
| author |
Jeremias, Hélia F. |
| author_facet |
Jeremias, Hélia F. Lousa, Diana Hollmann, Axel Coelho, Ana C. Baltazar, Carla S. Seixas, João D. Marques, Ana R. Santos, Nuno C. Romão, Carlos C. Soares, Cláudio M. |
| author_role |
author |
| author2 |
Lousa, Diana Hollmann, Axel Coelho, Ana C. Baltazar, Carla S. Seixas, João D. Marques, Ana R. Santos, Nuno C. Romão, Carlos C. Soares, Cláudio M. |
| author2_role |
author author author author author author author author author |
| dc.contributor.none.fl_str_mv |
Repositório da Universidade de Lisboa |
| dc.contributor.author.fl_str_mv |
Jeremias, Hélia F. Lousa, Diana Hollmann, Axel Coelho, Ana C. Baltazar, Carla S. Seixas, João D. Marques, Ana R. Santos, Nuno C. Romão, Carlos C. Soares, Cláudio M. |
| description |
© 2018 Jeremias et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. |
| publishDate |
2018 |
| dc.date.none.fl_str_mv |
2018 2018-01-01T00:00:00Z 2019-04-12T15:21:30Z |
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info:eu-repo/semantics/publishedVersion |
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info:eu-repo/semantics/article |
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article |
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publishedVersion |
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http://hdl.handle.net/10451/37910 |
| url |
http://hdl.handle.net/10451/37910 |
| dc.language.iso.fl_str_mv |
eng |
| language |
eng |
| dc.relation.none.fl_str_mv |
PLoS ONE 13(9): e0204624 1932-6203 10.1371/journal.pone.0204624 |
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info:eu-repo/semantics/openAccess |
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openAccess |
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application/pdf |
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Public Library of Science |
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Public Library of Science |
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reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
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Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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RCAAP |
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RCAAP |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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