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

doi:10.1016/j.cplett.2009.07.056

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

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

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.

langue originale	Anglais
Pages (de - à)	243-248
Nombre de pages	6
journal	Chemical Physics Letters
Volume	478
Numéro de publication	4-6
Les DOIs	https://doi.org/10.1016/j.cplett.2009.07.056
Etat de la publication	Publié - 27 août 2009

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10.1016/j.cplett.2009.07.056

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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-buteno{\"i}c 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.",

author = "Pierre Vandurm and Christine Cauvin and Johan Wouters and Perp{\`e}te, {Eric A.} and Denis Jacquemin",

year = "2009",

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doi = "10.1016/j.cplett.2009.07.056",

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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

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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.

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SN - 0009-2614

VL - 478

SP - 243

EP - 248

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

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

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