Índices cuadráticos 3D-quirales basados en átomos. Parte 3: Predictión de la afinidad de unión de estereoisómeros del fenoterol al receptor adrenérgico β 2

Translated title of the contribution: Atom-based 3D-chiral quadratic indices. Part 3: Prediction of the binding affinity of the stereoisomers offenoterol to the β 2 adrenergic receptor

Juan A. Castillo-Garit, Ramón García-Domenech, Yovani Marrero-Ponce, Francisco Torrens, Concepción Abad

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

The non-stochastic and stochastic atom-based three dimensional (3D)-chiral quadratic indices are applied to predict the binding affinities of 26 stereoisomers of fenoterol with the β 2-adrenoceptor (β 2-AR). The prediction of β 2-AR binding affinities of the stereoisomers is carried out by multiple linear regression analysis. Two statistically significant QSAR models are obtained when non-stochastic (R 2 = 0.941 and s = 0.19) and stochastic (R 2= 0.947 and s = 0.18) 3D-chiral quadratic indices are used. These models show adequate predictive power (assessed by the leaveone-out cross-validation experiment), yielding values of q 2 = 0.909 (s Cv= 0.219) and q 2 = 0.917 (s cv = 0.208), respectively. These models compare favorably with a 3D-QSAR equation obtained with the CoMFA method (R 2 = 0.920, q 2 = 0.847 and s cv = 0.309). The results of our work demonstrate the usefulness of our topological approach for the prediction of biological activity, even in those studies in which the three-dimensional configuration of the chemicals play an important role in the bioactivity.

Translated title of the contributionAtom-based 3D-chiral quadratic indices. Part 3: Prediction of the binding affinity of the stereoisomers offenoterol to the β 2 adrenergic receptor
Original languageSpanish
Pages (from-to)334-340
Number of pages7
JournalAfinidad
Volume68
Issue number555
StatePublished - Sep 2011
Externally publishedYes

Fingerprint

Dive into the research topics of 'Atom-based 3D-chiral quadratic indices. Part 3: Prediction of the binding affinity of the stereoisomers offenoterol to the β 2 adrenergic receptor'. Together they form a unique fingerprint.

Cite this