Nanobiotechnology for health-care

From solvent to nano-carrier and backwards: the binding of gemcitabine drug molecule to sodium oleate bilayer
Nikolaienko T.Y.1, Busko T.O.1, Lesiuk A.I.1, Pavlenko O.L.1
1 Faculty of Physics, Taras Shevchenko National University of Kyiv. Volodymyrska Str., 64/13 Kyiv-01601, Ukraine. 
E-mail: tim_mail@ukr.net

Development of drug-nanoparticle conjugates is one of the strategies to increase the effectiveness of therapies by overcoming the drug resistance [1,2], taking advantage of targeted delivery and using unique penetrative properties of nano-sized carriers to transport drug molecules into the cell. In these conjugates, a delicate balance between their thermodynamic stability and the ability to release the bound drug molecule in a controllable way is typically the key issue. It is therefore essential to understand the physical processes determining the interaction between the conjugate components in order to rationally 'tune' the composition of the carrier particle surface and optimize its binding affinity. 
In this contribution we report a molecular dynamics study of binding in the conjugate formed by the cell-killing drug gemcitabine and the surface formed by the sodium oleate bilayer. The latter is used as a biocompatible organic coating in many drug-nanoparticle complexes [3]. Thermodynamics of binding is investigated via the potential of mean force (PMF) method and the peculiarities of the obtained PMF profile are discussed. The structural changes occurring in conformation of gemcitabine molecule in course of its binding to the bilayer are analyzed. 

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