Abstract
Optimal procedures for reliable anti-cancer treatments involve the systematic delivery of zinc oxide nanoparticles, which spread through the circulatory system. The success of these procedures may largely depend on the NPs’ ability of self-adapting their physicochemical properties to overcome the different challenges facing at each stage on its way to the interior of a cancerous cell. In this article, we combine a multiscale approach, a unique nanoparticle model, and available experimental data to characterize the behavior of zinc oxide nanoparticles under different vessels rheology, pH levels, and biological environments. We investigate their ability to prevent aggregation, allow prolonged circulation time in the bloodstream, avoid clearance, conduct themselves through the capillarity system to reach damaged tissues, and selectively approach to target cancerous cells. Our results show that non-functionalized spherical zinc oxide nanoparticles with surface density N = 5.89 × 10−6 mol/m2, protonation and deprotonation rates pKa = 10.9 and pKb = −5.5, and NP size in the range of 20–50 nm are the most effective, smart anti-cancer agents for biomedical treatments.
Highlights
While conventional therapies face the significant drawback of targeting and killing almost as many healthy cells as cancerous ones, others lack vectors adequately capable of bypassing the numerous tumorous and biological barriers [1]
Among the substantial number of in-vitro studies on metallic oxide NPs as anticancer agents, zinc oxide (ZnO) nanoparticles (NPs) are of particular interest. Their relatively high biocompatibility at non-nanoscale sizes for long-circulation time treatments [2], the high solubility at low pH [3,4,5], the creation of cytotoxic reactive-oxygen-species (ROS) in the presence of ZnO NPs [6,7,8,9,10,11], in conjunction with the enhance permeation and retention (EPR) effect noted within cancerous tissues [2], demonstrate their high potential for anticancer agents
If systemically delivered in human beings, these NPs must survive passage through the circulatory system (Figure 1). This approach might be possible if ZnO NPs are able to modify their physicochemical properties in response to its environment to pass through each stage of the treatment efficaciously
Summary
While conventional therapies face the significant drawback of targeting and killing almost as many healthy cells as cancerous ones, others lack vectors (or transporting vehicles such as nanoparticles) adequately capable of bypassing the numerous tumorous and biological barriers [1]. CSDFT has been shown to be in a good agreement with numerical simulations and experimental results in a variety of benchmark systems including silica oxide nanoparticles under multiple electrolyte conditions This formalism accounts for the rearrangement of water molecules and ions surrounding the NP, which form an electrical double layer (EDL) around the NP surface (see Figure 1). The particle crowding plays a key role in NP hydration and the ionic layering formation, whereas the inter-ionic electrostatic charge screening mainly contributes to the effective NP charge and the ZP By taking these ingredients into account properly and efficiently, the approach provides a more realistic characterization of ZnO NPs under a variety of aqueous salt solutions. Excluded zinc ions may be associated with one of the most efficient cytotoxicity mechanisms of ZnO NPs for killing cancerous cells [6,38,39] (See Supplementary Material for more information)
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