X-ray and molecular modelling in fragment-based design of three small quinoline scaffolds for HIV integrase inhibitors

K Majerz-Maniecka, R Musiol, A Skórska-Stania…

Index: Majerz-Maniecka, Katarzyna; Musiol, Robert; Skorska-Stania, Agnieszka; Tabak, Dominik; Mazur, Pawel; Oleksyn, Barbara J.; Polanski, Jaroslaw Bioorganic and Medicinal Chemistry, 2011 , vol. 19, # 5 p. 1606 - 1612

Full Text: HTML

Citation Number: 13

Abstract

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 ...