Assessing binding affinities is an unavoidable step that we come across any time interactions between binding species are investigated. A quantitative evaluation of binding affinities relies on the determination of binding constants but, whilst the binding constant fully defines the affinity of a reagent for a ligand when only one complex species is formed, the same is not true when the interacting partners form more than one complex of different stoichiometry, because all complexes contribute to the overall binding affinity. Unfortunately, this situation is the rule rather than the exception in chemical systems, but a generally accepted solution for this issue has not yet been settled. In this Personal Account, we describe the evolution, from the initial idea to a fully developed stage, of a binding descriptor that has been developed with the aim of filling this gap, thereby providing scientists in all fields of chemistry with a unifying tool for the assessment of binding affinities based on the knowledge of the binding constants in systems that involve any number of complex species. DOI 10.1002/tcr.201200014 What is the affinity of species A for species B? The answer is straightforward in the presence of a single complex, but is not yet settled when multiple complex species are formed, all of which contribute to the overall binding affinity. This issue has been addressed by the BC50 parameter, which is a binding descriptor that, from the knowledge of binding constants, univocally and quantitatively defines affinities on a common scale for binding systems that fit different models and involve any number of complex species.

BC50: A generalized, unifying affinity descriptor / Vacca, Alberto; Francesconi, Oscar; Roelens, Stefano. - In: THE CHEMICAL RECORD. - ISSN 1527-8999. - STAMPA. - 12:(2012), pp. 544-566. [10.1002/tcr.201200014]

BC50: A generalized, unifying affinity descriptor

VACCA, ALBERTO;FRANCESCONI, OSCAR;ROELENS, STEFANO
2012

Abstract

Assessing binding affinities is an unavoidable step that we come across any time interactions between binding species are investigated. A quantitative evaluation of binding affinities relies on the determination of binding constants but, whilst the binding constant fully defines the affinity of a reagent for a ligand when only one complex species is formed, the same is not true when the interacting partners form more than one complex of different stoichiometry, because all complexes contribute to the overall binding affinity. Unfortunately, this situation is the rule rather than the exception in chemical systems, but a generally accepted solution for this issue has not yet been settled. In this Personal Account, we describe the evolution, from the initial idea to a fully developed stage, of a binding descriptor that has been developed with the aim of filling this gap, thereby providing scientists in all fields of chemistry with a unifying tool for the assessment of binding affinities based on the knowledge of the binding constants in systems that involve any number of complex species. DOI 10.1002/tcr.201200014 What is the affinity of species A for species B? The answer is straightforward in the presence of a single complex, but is not yet settled when multiple complex species are formed, all of which contribute to the overall binding affinity. This issue has been addressed by the BC50 parameter, which is a binding descriptor that, from the knowledge of binding constants, univocally and quantitatively defines affinities on a common scale for binding systems that fit different models and involve any number of complex species.
12
544
566
Vacca, Alberto; Francesconi, Oscar; Roelens, Stefano
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2158/1063464
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