Physico-Chemical nanomaterials science
Molecular docking study of interaction of anticancer drug with
bovine serum albumin
Lesiuk A.I. 1, Dmytrenko O. P. 1, Busko T. O.1, Pavlenko O. L.1, 
Davydenko A.V.1 Pundyk I.P.1, Pinchuk-Rugal T.M.1, Kulish M. P.1, 
Chegel V.I.2 , Lopatynskyi A.M. 2, Kanyuk M.I.3
1 Department of physics of functional materials, Physics Faculty, National Taras Shevchenko University of Kyiv, Glushkova prosp., 4, Kyiv-03039, Ukraine. 
E-mail: lesyuk.andrey@gmail.com
2 V.Ye. Lashkaryov Institute of Semiconductor Physics of the National Academy of Sciences of Ukraine,Nauki prosp., 41, Kyiv-03028, Ukraine.
3 Palladin Institute of Biochemistry of the National Academy of Sciences of Ukraine, Leontovycha str, 9, Kyiv-01601, Ukraine.

Molecular docking study of interaction of anticancer drug (gemcitabine) with bovine serum albumin (BSA) was performed using the package AutoDock Vina 1.1.2 [1].
Binding sites of the drug molecule to the BSA molecule and the list of aminoacid residues which are involved in BSA-gemcitabine complex were established. The binding energy of ligand (gemcitabine) and receptor were obtained. Distances between drug molecule and two tryptophan aminoacid residues Trp213 and Trp134, which are responsible for fluorescence of BSA, were calculated. Those values are in good agreement with implicitly obtained ones from experimental data of fluorescence spectra of BSA with gemcitabine at different concentration of the drug in the solution.    

1.	Trott O. and Olson A.J. AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization and multithreading // J. Compute Chem. – 2010. – 31. – N. 2. – p. 455 – 461.