Prediction of 99mtc-biguanide complex structures and their interactions with biological molecules by molecular mechanics calculations

Detalhes bibliográficos
Autor(a) principal: Neves, M.
Data de Publicação: 1999
Outros Autores: Fausto, R.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/5272
https://doi.org/10.1016/S0969-8051(98)00062-6
Resumo: The structures of some Tc-biguanide complexes are predicted by molecular mechanics calculations. In addition, simulations of molecular interactions between the predicted equilibrium structures with water molecules or peptide chains are correlated with experimental data of partition coefficients and percentage of human protein binding, evaluated for the analogous 99mTc-biguanide complexes. These results suggest the value of computer-assisted design of new Tc-radiopharmaceuticals, and in particularly, stress the great interest of using molecular modelling to predict molecular properties that can be successfully correlated with results obtained by in vitro studies.
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spelling Prediction of 99mtc-biguanide complex structures and their interactions with biological molecules by molecular mechanics calculationsComputational chemistryMolecular modelling99mTc-biguanide complexesThe structures of some Tc-biguanide complexes are predicted by molecular mechanics calculations. In addition, simulations of molecular interactions between the predicted equilibrium structures with water molecules or peptide chains are correlated with experimental data of partition coefficients and percentage of human protein binding, evaluated for the analogous 99mTc-biguanide complexes. These results suggest the value of computer-assisted design of new Tc-radiopharmaceuticals, and in particularly, stress the great interest of using molecular modelling to predict molecular properties that can be successfully correlated with results obtained by in vitro studies.http://www.sciencedirect.com/science/article/B6T9Y-3VH7RJ1-F/1/28c6254dbf87e9167c6d54b03225652c1999info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleaplication/PDFhttp://hdl.handle.net/10316/5272http://hdl.handle.net/10316/5272https://doi.org/10.1016/S0969-8051(98)00062-6engNuclear Medicine and Biology. 26:1 (1999) 85-89Neves, M.Fausto, R.info: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:RCAAP2020-11-06T16:59:56Zoai:estudogeral.uc.pt:10316/5272Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:23.775185Repositório 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 Prediction of 99mtc-biguanide complex structures and their interactions with biological molecules by molecular mechanics calculations
title Prediction of 99mtc-biguanide complex structures and their interactions with biological molecules by molecular mechanics calculations
spellingShingle Prediction of 99mtc-biguanide complex structures and their interactions with biological molecules by molecular mechanics calculations
Neves, M.
Computational chemistry
Molecular modelling
99mTc-biguanide complexes
title_short Prediction of 99mtc-biguanide complex structures and their interactions with biological molecules by molecular mechanics calculations
title_full Prediction of 99mtc-biguanide complex structures and their interactions with biological molecules by molecular mechanics calculations
title_fullStr Prediction of 99mtc-biguanide complex structures and their interactions with biological molecules by molecular mechanics calculations
title_full_unstemmed Prediction of 99mtc-biguanide complex structures and their interactions with biological molecules by molecular mechanics calculations
title_sort Prediction of 99mtc-biguanide complex structures and their interactions with biological molecules by molecular mechanics calculations
author Neves, M.
author_facet Neves, M.
Fausto, R.
author_role author
author2 Fausto, R.
author2_role author
dc.contributor.author.fl_str_mv Neves, M.
Fausto, R.
dc.subject.por.fl_str_mv Computational chemistry
Molecular modelling
99mTc-biguanide complexes
topic Computational chemistry
Molecular modelling
99mTc-biguanide complexes
description The structures of some Tc-biguanide complexes are predicted by molecular mechanics calculations. In addition, simulations of molecular interactions between the predicted equilibrium structures with water molecules or peptide chains are correlated with experimental data of partition coefficients and percentage of human protein binding, evaluated for the analogous 99mTc-biguanide complexes. These results suggest the value of computer-assisted design of new Tc-radiopharmaceuticals, and in particularly, stress the great interest of using molecular modelling to predict molecular properties that can be successfully correlated with results obtained by in vitro studies.
publishDate 1999
dc.date.none.fl_str_mv 1999
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 http://hdl.handle.net/10316/5272
http://hdl.handle.net/10316/5272
https://doi.org/10.1016/S0969-8051(98)00062-6
url http://hdl.handle.net/10316/5272
https://doi.org/10.1016/S0969-8051(98)00062-6
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv Nuclear Medicine and Biology. 26:1 (1999) 85-89
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv aplication/PDF
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
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