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Crystal structures of three small molecular scaffolds based on quinoline, 2-methylquinoline-5,8-dione, 5-hydroxy-quinaldine-6-carboxylic acid and 8-hydroxy-quinaldine-7-carboxylic acid, were characterised. 5-Hydroxy-quinaldine-6-carboxylic acid was co-crystallized with cobalt(II) chloride to form a model of divalent metal cation-ligand interactions for potential HIV integrase inhibitors. Molecular docking into active site of HIV IN was also performed on 1WKN PDB file. Selected ligand-protein interactions have been found specific for active compounds. Studied structures can be used as scaffolds in fragment-based design of new potent drugs. Copyright © 2011 Elsevier Ltd. All rights reserved.

Citation

Katarzyna Majerz-Maniecka, Robert Musiol, Agnieszka Skórska-Stania, Dominik Tabak, Pawel Mazur, Barbara J Oleksyn, Jaroslaw Polanski. X-ray and molecular modelling in fragment-based design of three small quinoline scaffolds for HIV integrase inhibitors. Bioorganic & medicinal chemistry. 2011 Mar 1;19(5):1606-12

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PMID: 21316973

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