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Insight into the fluorescence quenching of Trp214 at HSA by the Dimetridazole ligand from simulation V. A. Pomogaev, R. R. Ramazanov, K. Ruud, V. Ya. Artyukhov

Contributor(s): Pomogaev, Vladimir A | Ruud, Kenneth | Artyukhov, Viktor Ya, 1942- | Ramazanov, Ruslan RMaterial type: ArticleArticleSubject(s): диметридазол | молекулярная динамика | квантовая механика | триптофан | аминокислотная последовательностьGenre/Form: статьи в журналах Online resources: Click here to access online In: Journal of photochemistry and photobiology A: Chemistry Vol. 354. P. 86-100Abstract: Spectroscopy is an important tool for detecting drug binding to amino acid sequences. One such important spectroscopic process is the fluorescence quenching due to charge transfer (CT) processes between a drug molecule and the chromophore center of Human Serum Albumin (HSA). We present a theoretical investigation of the CT occurring upon electronic excitation when a dimetridazole (Dmz) molecule incorporated in HSA interacts with tryptophan residue (Trp214). Structures of the donor–acceptor complexes were optimized using density-functional theory in vacuum as well as extracted from molecular dynamics (MD) trajectories of the Dmz and Trp214 complexes in HSA (Dmz&Trp214@HSA). Absorption, emission, and fluorescence quenching of the Trp214&Dmz complex in a large number of MD conformers were calculated using various quantum-mechanical approaches in order to generate statistical spectra that are then used for studying the CT between the non-bonded donor and the acceptor.
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Библиогр.: 70 назв.

Spectroscopy is an important tool for detecting drug binding to amino acid sequences. One such important spectroscopic process is the fluorescence quenching due to charge transfer (CT) processes between a drug molecule and the chromophore center of Human Serum Albumin (HSA). We present a theoretical investigation of the CT occurring upon electronic excitation when a dimetridazole (Dmz) molecule incorporated in HSA interacts with tryptophan residue (Trp214). Structures of the donor–acceptor complexes were optimized using density-functional theory in vacuum as well as extracted from molecular dynamics (MD) trajectories of the Dmz and Trp214 complexes in HSA (Dmz&Trp214@HSA). Absorption, emission, and fluorescence quenching of the Trp214&Dmz complex in a large number of MD conformers were calculated using various quantum-mechanical approaches in order to generate statistical spectra that are then used for studying the CT between the non-bonded donor and the acceptor.

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