Interaction of ceftriaxone and rutin with human serum albumin. WaterLOGSY-NMR and molecular docking study
Publication type: Journal Article
Publication date: 2020-03-01
scimago Q2
wos Q2
SJR: 0.628
CiteScore: 8.0
Impact factor: 4.7
ISSN: 00222860, 18728014
Organic Chemistry
Inorganic Chemistry
Spectroscopy
Analytical Chemistry
Abstract
The NMR WaterLOGSY and molecular docking methods were used to study the interaction of human serum albumin (HSA) with two drugs of different chemical structures and properties, ceftriaxone and rutin. The dissociation constants were detected by the WaterLOGSY-NMR and were equal to 220 μM and 1400 μM for the ceftriaxone-HSA and the rutin-HSA complexes, respectively. Calculated by molecular docking, free energies of ligand binding are in good agreement with the experimental data. Docking was applied to determine the structure of the resulting complexes and to analyze the amino acid residues that play a key role in the complex formation.
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15
Total citations:
15
Citations from 2025:
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(13.33%)
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Ermakova E. P., Danilova A. G., Khairutdinov B. I. Interaction of ceftriaxone and rutin with human serum albumin. WaterLOGSY-NMR and molecular docking study // Journal of Molecular Structure. 2020. Vol. 1203. p. 127444.
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Ermakova E. P., Danilova A. G., Khairutdinov B. I. Interaction of ceftriaxone and rutin with human serum albumin. WaterLOGSY-NMR and molecular docking study // Journal of Molecular Structure. 2020. Vol. 1203. p. 127444.
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RIS
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TY - JOUR
DO - 10.1016/j.molstruc.2019.127444
UR - https://doi.org/10.1016/j.molstruc.2019.127444
TI - Interaction of ceftriaxone and rutin with human serum albumin. WaterLOGSY-NMR and molecular docking study
T2 - Journal of Molecular Structure
AU - Ermakova, Elena P.
AU - Danilova, Alena G
AU - Khairutdinov, Bulat I
PY - 2020
DA - 2020/03/01
PB - Elsevier
SP - 127444
VL - 1203
SN - 0022-2860
SN - 1872-8014
ER -
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BibTex (up to 50 authors)
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@article{2020_Ermakova,
author = {Elena P. Ermakova and Alena G Danilova and Bulat I Khairutdinov},
title = {Interaction of ceftriaxone and rutin with human serum albumin. WaterLOGSY-NMR and molecular docking study},
journal = {Journal of Molecular Structure},
year = {2020},
volume = {1203},
publisher = {Elsevier},
month = {mar},
url = {https://doi.org/10.1016/j.molstruc.2019.127444},
pages = {127444},
doi = {10.1016/j.molstruc.2019.127444}
}