Electronic transitions of neutral and anionic quinolinone HIV-1 integrase inhibitor: Joint theory/experiment investigation

Pierre Vandurm, Christine Cauvin, Johan Wouters, Eric A. Perpète, Denis Jacquemin

Research output: Contribution to journalArticle

Abstract

In this joint experimental and theoretical study, the solution-state conformation of [6-bromo-1-(4-fluorophenylmethyl)-4(1H)-quinolinon-3-yl)]-4-hydroxy-2-oxo-3-butenoïc acid (QDKA), a potential HIV-1 integrase inhibitor, is investigated by using UV-visible spectroscopy and Time-Dependent Density Functional Theory. The neutral, mono-anionic and di-anionic species have been identified and their spectral characteristics rationalized. The possibility of forming enol tautomers and keto structures is assessed.

Original languageEnglish
Pages (from-to)243-248
Number of pages6
JournalChemical Physics Letters
Volume478
Issue number4-6
DOIs
Publication statusPublished - 27 Aug 2009

    Fingerprint

Cite this