TY - JOUR
T1 - Electronic transitions of neutral and anionic quinolinone HIV-1 integrase inhibitor
T2 - Joint theory/experiment investigation
AU - Vandurm, Pierre
AU - Cauvin, Christine
AU - Wouters, Johan
AU - Perpète, Eric A.
AU - Jacquemin, Denis
PY - 2009/8/27
Y1 - 2009/8/27
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=68949119967&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2009.07.056
DO - 10.1016/j.cplett.2009.07.056
M3 - Article
AN - SCOPUS:68949119967
SN - 0009-2614
VL - 478
SP - 243
EP - 248
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -
