Intermolecular interactions in the crystal structures of potential HIV-1 integrase inhibitors
| Autor: | Jaroslaw Polanski, Marc Le Bret, Robert Musiol, Wojciech Nitek, Jean-François Mouscadet, Katarzyna Majerz-Maniecka, Barbara J. Oleksyn |
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| Rok vydání: | 2006 |
| Předmět: |
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Molecular crystal structure Stereochemistry Clinical Biochemistry Stacking Pharmaceutical Science Integrase inhibitor HIV Integrase Crystal structure Crystallography X-Ray Biochemistry Structure-Activity Relationship quinoline Drug Discovery HIV Integrase Inhibitors Molecular Biology HIV-1 integrase inhibitor Molecular Structure biology Hydrogen bond Chemistry Organic Chemistry Intermolecular force Integrase Intramolecular force X-ray crystallography Quinolines biology.protein Molecular Medicine Crystallization |
| Zdroj: | Bioorganic & Medicinal Chemistry Letters. 16:1005-1009 |
| ISSN: | 0960-894X |
| DOI: | 10.1016/j.bmcl.2005.10.083 |
| Popis: | 2-[(2,5-dichloro-4-nitro-phenylamino)-methoxy-methyl]-8-hydroxy-quinoline 1 and 2-methyl-quinoline-5,8-dione-5-oxime 2 were obtained as potential HIV-1 integrase inhibitors and analyzed by X-ray crystallography. Semiempirical theoretical calculations of energy preferred conformations were also carried out. The crystal structures of both compounds are stabilized via hydrogen bonds and π–π stacking interactions. The planarity of compound 1 is caused by intramolecular hydrogen bonds. |
| Databáze: | OpenAIRE |
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