Structural and Functional View of Polypharmacology View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2017-12

AUTHORS

Aurelio Moya-García, Tolulope Adeyelu, Felix A. Kruger, Natalie L. Dawson, Jon G. Lees, John P. Overington, Christine Orengo, Juan A. G. Ranea

ABSTRACT

Protein domains mediate drug-protein interactions and this principle can guide the design of multi-target drugs i.e. polypharmacology. In this study, we associate multi-target drugs with CATH functional families through the overrepresentation of targets of those drugs in CATH functional families. Thus, we identify CATH functional families that are currently enriched in drugs (druggable CATH functional families) and we use the network properties of these druggable protein families to analyse their association with drug side effects. Analysis of selected druggable CATH functional families, enriched in drug targets, show that relatives exhibit highly conserved drug binding sites. Furthermore, relatives within druggable CATH functional families occupy central positions in a human protein functional network, cluster together forming network neighbourhoods and are less likely to be within proteins associated with drug side effects. Our results demonstrate that CATH functional families can be used to identify drug-target interactions, opening a new research direction in target identification. More... »

PAGES

10102

Identifiers

URI

http://scigraph.springernature.com/pub.10.1038/s41598-017-10012-x

DOI

http://dx.doi.org/10.1038/s41598-017-10012-x

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1091344534

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/28860623


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