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Issue 14, 2017
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De-orphaning the marine natural product (±)-marinopyrrole A by computational target prediction and biochemical validation

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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

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Article information


Submitted
06 Dec 2016
Accepted
28 Jan 2017
First published
03 Feb 2017

Chem. Commun., 2017,53, 2272-2274
Article type
Communication

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

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