Topological sub-structural molecular design (TOPS-MODE): a useful tool to explore key fragments of human A3adenosine receptor ligands

• Type: Article in International Scientific Journal
• Date: 2016

Authors

Saíz Urra, L (Author) Other; Teijeira, M (Author) Other; Rivero Buceta, V (Author) Other; Helguera, AM (Author) Other; Celeiro, M (Author) Other; Terán, MC (Author) Other; Besada, P (Author) Other; Fernanda Borges (Author) FCUP

Journal

Title: Molecular Diversity

Vol. 20

Pages: 55-76

ISSN: 1381-1991

Publisher: Springer Nature

Indexing

ISI Web of Knowledge - 2 Citations

Scopus - 3 Citations

Other information

Authenticus ID: P-00G-E56

DOI: 10.1007/s11030-015-9617-z

Abstract (EN): Adenosine regulates tissue function by activating four G-protein-coupled adenosine receptors (ARs). Selective agonists and antagonists for (Formula presented.) ARs have been investigated for the treatment of a variety of immune disorders, cancer, brain, and heart ischemic conditions. We herein present a QSAR study based on a Topological sub-structural molecular design (TOPS-MODE) approach, intended to predict the (Formula presented.) ARs of a diverse dataset of 124 (94 training set/ 30 prediction set) adenosine derivatives. The final model showed good fit and predictive capability, displaying 85.1 % of the experimental variance. The TOPS-MODE approach afforded a better understanding and interpretation of the developed model based on the useful information extracted from the analysis of the contribution of different molecular fragments to the affinity. © 2015, Springer International Publishing Switzerland.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 22