title: Photo-physics study of an hydroxy-quinoline derivative as inhibitor of Pim-1 kinase: ultraviolet-visible linear dichroism spectroscopy and quantum chemical calculations.
abstract: The photophysical properties of the antiviral 7-nicotinoyl-styrylquinoline (MB96) were investigated by means of UV-Vis linear dichroism (LD) spectroscopy on molecular samples aligned in stretched polyvinylalcohol (PVA), supported by time dependent density functional theory (TD-DFT) calculations. Experimentally, the directions of the transitions moments with respect to the long axis of the molecule were deduced from the orientation K factors, determined by means of "trial-and-error" procedure. The absorption spectrum presents two parts. The main transition in the lowest energy part, observed around 365 nm and showing the highest K value 0.8, is longitudinally in-plane polarized. The highest energy part which is extended between 230 and 320 nm, large, diffuse, and of weak intensity, shows estimated K values between 0.2 and 0.5. This complex structure is transversally polarized with some contamination by the longitudinal character of the first strong band. The TD-DFT results agree fairly well with the LD measurements.
authors.affiliation: Laboratoire de Spectrométrie des Matériaux et Archéomatériaux, URAC 11, Université Moulay Ismail, Faculté des Sciences, B.P 11201 Zitoune, Meknès 50000, Morocco.
authors.forename: T
authors.initials: T
authors.lastname: Lamhasni
authors.forename: S
authors.initials: S
authors.lastname: Ait Lyazidi
authors.forename: M
authors.initials: M
authors.lastname: Hnach
authors.forename: M
authors.initials: M
authors.lastname: Haddad
authors.forename: D
authors.initials: D
authors.lastname: Desmaële
authors.forename: J
authors.initials: J
authors.lastname: Spanget-Larsen
authors.forename: D D
authors.initials: DD
authors.lastname: Nguyen
authors.forename: L
authors.initials: L
authors.lastname: Ducasse
mesh_terms: D006912:Hydroxyquinolines / Q000737:chemistry / Q000494:pharmacology*; D008958:Models, Molecular; D008968:Molecular Conformation; D055620:Optical Phenomena; D047428:Protein Kinase Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D051573:Proto-Oncogene Proteins c-pim-1 / Q000037:antagonists & inhibitors* / Q000378:metabolism; D011789:Quantum Theory; D012996:Solutions; D013056:Spectrophotometry, Ultraviolet; D013696:Temperature
chemical_list: D006912:Hydroxyquinolines; D047428:Protein Kinase Inhibitors; D012996:Solutions; D051573:Proto-Oncogene Proteins c-pim-1
keywords: Orientation factors; Stretched PVA; Styrylquinoline; TD-DFT calculations; Transition moments; UV–Vis LD