TY  - SER
AU  - Pomogaev,Vladimir A.
AU  - Ruud,Kenneth
AU  - Artyukhov,Viktor Ya
AU  - Ramazanov,Ruslan R.
TI  - Insight into the fluorescence quenching of Trp214 at HSA by the Dimetridazole ligand from simulation
KW  - диметридазол
KW  - молекулярная динамика
KW  - квантовая механика
KW  - триптофан
KW  - аминокислотная последовательность
KW  - статьи в журналах
N1  - Библиогр.: 70 назв
N2  - 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
UR  - http://vital.lib.tsu.ru/vital/access/manager/Repository/vtls:000623209
ER  -