Jump to main content
Jump to site search

Issue 14, 2017
Previous Article Next Article

De-orphaning the marine natural product (±)-marinopyrrole A by computational target prediction and biochemical validation

Author affiliations

Abstract

Exploring the full potential of bioactive natural products and phenotypic screening hits for drug discovery and design requires profound understanding of the macromolecular targets involved. We present a computational method for target prediction, and showcase its practical applicability, taking the marine anticancer compound (±)-marinopyrrole A as an example. With an overall accuracy of 67%, the ligand-based method employed identified the natural product as a potent glucocorticoid, cholecystokinin, and orexin receptor antagonist. The results of this study demonstrate the utility of fast computational target assessment for medicinal chemistry and chemical biology.

Graphical abstract: De-orphaning the marine natural product (±)-marinopyrrole A by computational target prediction and biochemical validation

Back to tab navigation

Publication details

The article was received on 06 Dec 2016, accepted on 28 Jan 2017 and first published on 03 Feb 2017


Article type: Communication
DOI: 10.1039/C6CC09693J
Citation: Chem. Commun., 2017,53, 2272-2274
  •   Request permissions

    De-orphaning the marine natural product (±)-marinopyrrole A by computational target prediction and biochemical validation

    P. Schneider and G. Schneider, Chem. Commun., 2017, 53, 2272
    DOI: 10.1039/C6CC09693J

Search articles by author

Spotlight

Advertisements