When inorganic nanoparticles enter in the body several proteins tends to adsorb in the surface of the nanoparticle forming a protein corona around the substrate [1]. A strategy to control the composition of the protein corona is to pre-expose the nanoparticle to a controlled protein solution. In this way we can obtain a protein corona formed by human serum albumin (HSA) or bovine serum albumin (BSA). Albumin is a very promising protein since is been proof to be an efficient drug nano-carrier, i.e. for cancer treatments like nanoparticle albumin-bound paclitaxel[2].<br/>In this study we performed atomistic molecular dynamics simulations of the formation of a HSA protein corona in an inorganic nanoparticle. The protocol consists in the sequential adsorption of HSA on the nanoparticle. We study the conformational changes upon adsorption, the structural organization of the complex and the stability of protein corona. We observed a strong adsorption of HSA on the surface of the nanoparticle characterized by some initial conformational changes in the protein. We also compared the protein corona formation with previous simulation of protein corona formed by BSA [3]. Moreover we analyzed the stability of the protein corona in absence of the nanoparticle core and in different chemical environments.<br/>The results of this study will shed light into the structure and dynamics of HSA protein corona in inorganic nanoparticles and are intended to help in the rational design of albumin-bound nanoparticles for biomedical applications.

Molecular dynamics study of human serum albumin protein corona in an inorganic nanoparticle

255th National Meeting (2018)

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