Physico-Chemical nanomaterials science
Modeling of Complexes of Serum Albumin with CeO2 Nanoparticles

Goncharova O. O.1, Kulish M. P.1, Dmytrenko O. P.1, Lesiuk A. I. 1
Pavlenko O. L.1, Pundyk I. P.1, Pinchuk-Rugal T.M.1, Naumenko A. P.1, Zholobak N. M.2, Kanyuk M.I.3
1Physics Faculty, National Taras Shevchenko University of Kyiv, Glushkova prosp., 4, Kyiv-03039, Ukraine. 
E-mail: lesyuk.andrey@gmail.com
2 Zabolotny Institute of Microbiology and Virology of the National Academy of Sciences of Ukraine, Acad. Zabolotny str., 154, Kyiv-03680, Ukraine
3 Palladin Institute of Biochemistry of the National Academy of Sciences of Ukraine, Leontovycha str, 9, Kyiv-01601, Ukraine.

Molecular docking modeling of complexes of cubic (size is ≈1nm) and spherical (diameter is ≈2nm) cerium dioxide nanoparticles (CDN) with bovine (BSA) and human serum albumin (HSA) macromolecules were performed in AutoDock 4.2. The obtained binding energy of BSA with spherical CDN  was consistent with the one derived from fluorescence quenching spectra of BSA-CDN aqueous solutions with increasing concentration of spherical CDNs at different temperatures.  The binding constant  and number of binding sites  were found from experimental data as well. The distances from the CND to the fluorescent amino acid residues Trp-212 and Trp-134 of BSA  and  qualitatively match the value obtained from FRET theory using fluorescence spectrum of BSA and absorption spectrum of CDN. The results for HSA-CDN complexes were in good agreement with the given in [1].

 
1. Roudbaneh S., Kahbasi S. et al. Albumin binding, antioxidant and      antibacterial effects of cerium oxide nanoparticles // Journal of Molecular Liquids.-2019.- 296.- 111839.