Surface Chemistry, Crystal Structure, Size and Topography Role in the Albumin Adsorption Process on TiO2 Anatase Crystallographic Faces and Its 3D-Nanocrystal: A Molecular Dynamics Study

Abstract

TiO2 is widely used in biomaterial implants. The topography, chemical and structural properties of titania surfaces are an important aspect to study. The size of TiO2 nanoparticles synthetized by sol–gel method can influence the responses in the biological environment, and by using appropriate heat treatments different contents of different polymorphs can be formed. Protein adsorption is a crucial step for the biological responses, involving, in particular, albumin, the most abundant blood protein. In this theoretical work, using molecular mechanics and molecular dynamics methods, the adsorption process of an albumin subdomain is reported both onto specific different crystallographic faces of TiO2 anatase and also on its ideal three-dimensional nanosized crystal, using the simulation protocol proposed in my previous theoretical studies about the adsorption process on hydrophobic ordered graphene-like or hydrophilic amorphous polymeric surfaces. The different surface chemistry of anatase crystalline faces and the nanocrystal topography influence the adsorption process, in particular the interaction strength and protein fragment conformation, then its biological activity. This theoretical study can be a useful tool to better understand how the surface chemistry, crystal structure, size and topography play a key role in protein adsorption process onto anatase surface so widely used as biomaterial.

Inclusion Complexes Between β‐cyclodextrin and the Anticancer Drug 5‐Fluorouracil for its Solubilization: a Molecular Dynamics Study at Different Stoichiometries

“…[5][6][7][8] In the past, 20 years Molecular Mechanics (MM) and Molecular Dynamics (MD) simulations have demonstrated to be a powerful tool for atomistically studying the conformational properties of drug molecules, protein adsorption on biomaterial surfaces, the role of noncovalent interactions and drug concentration in the process of formation of the inclusion complexes, and the formation and stability of adducts characterized by weak interaction also on the external surface of CDs. [9][10][11][12] In literature, Di Donato et al [13] show how the complexations of 5-FU with 𝛼-CD or 𝛽-CD are able to determine a significant increase in the anticancer activity of this widely used drug. The use of simple docking methods confirm that stable inclusion complexes between 𝛼-CD and 𝛽-CD with 5-FU in a 1:1 stoichiometry are formed.…”

Fabrication of a TiO2@Cu Core–Shell Nanorod Array as Coating for Titanium Substrate with Mechanical and Chemical Dual Antibacterial Property

“…The reason for the low hemolysis rate of the sample might be as follows: For Ti substrate, it had a flat surface and did not exert mechanical force on the red blood cells. For TiO 2 /Ti, it had good hydrophilicity and could preferentially adsorb albumin in blood after the construction of the TiO 2 nanorod array on the surface of substrate. , The albumin on the material surface could serve as a shielding layer for red blood cells to adhere to the material surface. Therefore, the contact of red blood cells with the material was reduced, thereby effectively preventing the rupture of red blood cells.…”

Functional importance of coacervation to convert calcium polyphosphate nanoparticles into the physiologically active state

“…The molecular mechanics and molecular dynamics simulations and predictions of interatomic forces between Ca 2+ and polyP were performed using the Materials Studio-Discovery Studio packages and the Analysis Module in InsightII/Discover program (BIOVIA-Accelrys Inc., San Diego, CA, USA). The protocols are based on the data collected with the COMPASS force field algorithm [ 25 , 26 ]. After drawing the polyP chain with a length of 20 P i units and subsequent implementation of the additional option “clean geometry” of the program, 16 polyP molecules together with 350 Ca 2+ ions and an aqueous environment were computed, again in the “clean geometry” mode 1000-times until the data output reached a variation of <1%.…”