Cargando…

Expanding Coefficient: A Parameter To Assess the Stability of Induced-Fit Complexes

[Image: see text] Here we propose a new parameter, the Expanding Coefficient (EC), that can be correlated with the thermodynamic stability of supramolecular complexes governed by weak secondary interactions and obeying the induced-fit model. The EC values show a good linear relationship with the log...

Descripción completa

Detalles Bibliográficos
Autores principales: Talotta, Carmen, Concilio, Gerardo, De Rosa, Margherita, Soriente, Annunziata, Gaeta, Carmine, Rescifina, Antonio, Ballester, Pablo, Neri, Placido
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8028309/
https://www.ncbi.nlm.nih.gov/pubmed/33591765
http://dx.doi.org/10.1021/acs.orglett.1c00165
_version_ 1783675956233240576
author Talotta, Carmen
Concilio, Gerardo
De Rosa, Margherita
Soriente, Annunziata
Gaeta, Carmine
Rescifina, Antonio
Ballester, Pablo
Neri, Placido
author_facet Talotta, Carmen
Concilio, Gerardo
De Rosa, Margherita
Soriente, Annunziata
Gaeta, Carmine
Rescifina, Antonio
Ballester, Pablo
Neri, Placido
author_sort Talotta, Carmen
collection PubMed
description [Image: see text] Here we propose a new parameter, the Expanding Coefficient (EC), that can be correlated with the thermodynamic stability of supramolecular complexes governed by weak secondary interactions and obeying the induced-fit model. The EC values show a good linear relationship with the log K(app) of the respective pseudorotaxane complexes investigated. According to Cram’s Principle of Preorganization, the EC can be considered an approximate mechanical measure of the host’s reorganization energy cost upon adopting the final bound geometry.
format Online
Article
Text
id pubmed-8028309
institution National Center for Biotechnology Information
language English
publishDate 2021
publisher American Chemical Society
record_format MEDLINE/PubMed
spelling pubmed-80283092021-04-08 Expanding Coefficient: A Parameter To Assess the Stability of Induced-Fit Complexes Talotta, Carmen Concilio, Gerardo De Rosa, Margherita Soriente, Annunziata Gaeta, Carmine Rescifina, Antonio Ballester, Pablo Neri, Placido Org Lett [Image: see text] Here we propose a new parameter, the Expanding Coefficient (EC), that can be correlated with the thermodynamic stability of supramolecular complexes governed by weak secondary interactions and obeying the induced-fit model. The EC values show a good linear relationship with the log K(app) of the respective pseudorotaxane complexes investigated. According to Cram’s Principle of Preorganization, the EC can be considered an approximate mechanical measure of the host’s reorganization energy cost upon adopting the final bound geometry. American Chemical Society 2021-02-16 2021-03-05 /pmc/articles/PMC8028309/ /pubmed/33591765 http://dx.doi.org/10.1021/acs.orglett.1c00165 Text en © 2021 The Authors. Published by American Chemical Society Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Talotta, Carmen
Concilio, Gerardo
De Rosa, Margherita
Soriente, Annunziata
Gaeta, Carmine
Rescifina, Antonio
Ballester, Pablo
Neri, Placido
Expanding Coefficient: A Parameter To Assess the Stability of Induced-Fit Complexes
title Expanding Coefficient: A Parameter To Assess the Stability of Induced-Fit Complexes
title_full Expanding Coefficient: A Parameter To Assess the Stability of Induced-Fit Complexes
title_fullStr Expanding Coefficient: A Parameter To Assess the Stability of Induced-Fit Complexes
title_full_unstemmed Expanding Coefficient: A Parameter To Assess the Stability of Induced-Fit Complexes
title_short Expanding Coefficient: A Parameter To Assess the Stability of Induced-Fit Complexes
title_sort expanding coefficient: a parameter to assess the stability of induced-fit complexes
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8028309/
https://www.ncbi.nlm.nih.gov/pubmed/33591765
http://dx.doi.org/10.1021/acs.orglett.1c00165
work_keys_str_mv AT talottacarmen expandingcoefficientaparametertoassessthestabilityofinducedfitcomplexes
AT conciliogerardo expandingcoefficientaparametertoassessthestabilityofinducedfitcomplexes
AT derosamargherita expandingcoefficientaparametertoassessthestabilityofinducedfitcomplexes
AT sorienteannunziata expandingcoefficientaparametertoassessthestabilityofinducedfitcomplexes
AT gaetacarmine expandingcoefficientaparametertoassessthestabilityofinducedfitcomplexes
AT rescifinaantonio expandingcoefficientaparametertoassessthestabilityofinducedfitcomplexes
AT ballesterpablo expandingcoefficientaparametertoassessthestabilityofinducedfitcomplexes
AT neriplacido expandingcoefficientaparametertoassessthestabilityofinducedfitcomplexes