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De-orphaning the Marine Natural Product (±)-marinopyrrole A by Computational Target Prediction and Biochemical Validation

De-orphaning the Marine Natural Product (±)-marinopyrrole A by Computational Target Prediction and Biochemical Validation

P Schneider, G Schneider

Chem Commun (Camb). 2017 Feb 14;53(14):2272-2274.

PMID: 28154844

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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP1227962620	(±)-Marinopyrrole A		1227962-62-0	Price

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