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Revealing the Macromolecular Targets of Fragment-Like Natural Products

Angewandte Chemie (International ed.), 2015-09, Vol.54 (36), p.10516-10520 [Tạp chí có phản biện]

2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim ;2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. ;2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim ;ISSN: 1433-7851 ;EISSN: 1521-3773 ;DOI: 10.1002/anie.201504241 ;PMID: 26202212 ;CODEN: ACIEAY

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Nhan đề:
Revealing the Macromolecular Targets of Fragment-Like Natural Products
Tác giả: Rodrigues, Tiago ; Reker, Daniel ; Kunze, Jens ; Schneider, Petra ; Schneider, Gisbert
Chủ đề: Biological Products - chemistry ; Biology ; chemical biology ; Computation ; Computer applications ; computer-assisted drug design ; drug discovery ; Fragmentation ; Fragments ; Macromolecular Substances - chemistry ; Macromolecules ; medicinal chemistry ; Medicine ; Natural products ; Optimization ; Pharmacology ; Protein families ; Target acquisition ; target identification
Là 1 phần của: Angewandte Chemie (International ed.), 2015-09, Vol.54 (36), p.10516-10520
Mô tả: Fragment‐like natural products were identified as ligand‐efficient chemical matter for hit‐to‐lead development and chemical‐probe discovery. Relying on a computational method using a topological pharmacophore descriptor and a drug database, several macromolecular targets from distinct protein families were expeditiously retrieved for structurally unrelated chemotypes. The selected fragments feature structural dissimilarity to the reference compounds and suitable target affinity, and they offer opportunities for chemical optimization. Experimental confirmation of hitherto unknown macromolecular targets for the selected molecules corroborate the usefulness of the computational approach and suggests broad applicability to chemical biology and molecular medicine. Target acquired: Hitherto unknown macromolecular targets of the fragment‐like natural products goitrin, isomacroin, and graveolinine were discovered through the use of a computational target‐prediction tool tailored for natural products. The results suggest that such methods will find application in target discovery for natural products and could inspire the design of new chemical entities for chemical biology and molecular medicine.
Nơi xuất bản: Weinheim: WILEY-VCH Verlag
Ngôn ngữ: English
Số nhận dạng: ISSN: 1433-7851
EISSN: 1521-3773
DOI: 10.1002/anie.201504241
PMID: 26202212
CODEN: ACIEAY
Nguồn: MEDLINE
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Revealing the Macromolecular Targets of Fragment-Like Natural Products

2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim ;2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. ;2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim ;ISSN: 1433-7851 ;EISSN: 1521-3773 ;DOI: 10.1002/anie.201504241 ;PMID: 26202212 ;CODEN: ACIEAY

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