Majerz-Maniecka Katarzyna, Musiol Robert, Nitek Wojciech, Oleksyn Barbara J, Mouscadet Jean-Francois, Le Bret Marc, Polanski Jaroslaw
Faculty of Chemistry, Jagiellonian University, ul. R. Ingardena 3, 30-060 Kraków, Poland.
Bioorg Med Chem Lett. 2006 Feb 15;16(4):1005-9. doi: 10.1016/j.bmcl.2005.10.083. Epub 2005 Nov 11.
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 pi-pi stacking interactions. The planarity of compound 1 is caused by intramolecular hydrogen bonds.
2-[(2,5-二氯-4-硝基-苯氨基)-甲氧基-甲基]-8-羟基喹啉1和2-甲基喹啉-5,8-二酮-5-肟2作为潜在的HIV-1整合酶抑制剂被合成出来，并通过X射线晶体学进行分析。还进行了能量优选构象的半经验理论计算。两种化合物的晶体结构均通过氢键和π-π堆积相互作用得以稳定。化合物1的平面性是由分子内氢键导致的。
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