Multiscale modeling and simulations of protein adsorption: progresses and perspectives

Quan, Xuebo; Liu, Jie; Zhou, Jian

doi:10.1016/j.cocis.2018.12.004

Cited by 69 publications

(48 citation statements)

References 68 publications

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“…Charged adsorbent surfaces exert a force on the dipole and can thereby promote a certain orientation, resulting in highly ordered layers of adsorbed protein on charged surfaces. 64 It has also been shown that it is possible to control the orientation of an adsorbing peptide through varying the electric field, either by pH or an externally applied potential. 65 The surface charge density determines the strength of the electrostatic attraction, and for enzyme haloalkane dehalogenase, the catalytic activity was preserved best upon adsorption on intermediate charged surfaces.…”

Section: Resultsmentioning

confidence: 99%

Relevance of Electrostatics for the Interaction of Tyrosine Hydroxylase with Porous Silicon Nanoparticles

et al. 2021

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Tyrosine hydroxylase (TH) is the enzyme catalyzing the rate-limiting step in the synthesis of dopamine in the brain. Developing enzyme replacement therapies using TH could therefore be beneficial to patient groups with dopamine deficiency, and the use of nanocarriers that cross the blood–brain barrier seems advantageous for this purpose. Nanocarriers may also help to maintain the structure and function of TH, which is complex and unstable. Understanding how TH may interact with a nanocarrier is therefore crucial for the investigation of such therapeutic applications. This work describes the interaction of TH with porous silicon nanoparticles (pSiNPs), chosen since they have been shown to deliver other macromolecular therapeutics successfully to the brain. Size distributions obtained by dynamic light scattering show a size increase of pSiNPs upon addition of TH and the changes observed at the surface of pSiNPs by transmission electron microscopy also indicated TH binding at pH 7. As pSiNPs are negatively charged, we also investigated the binding at pH 6, which makes TH less negatively charged than at pH 7. However, as seen by thioflavin-T fluorescence, TH aggregated at this more acidic pH. TH activity was unaffected by the binding to pSiNPs most probably because the active site stays available for catalysis, in agreement with calculations of the surface electrostatic potential pointing to the most positively charged regulatory domains in the tetramer as the interacting regions. These results reveal pSiNPs as a promising delivery device of enzymatically active TH to increase local dopamine synthesis.

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Section: Resultsmentioning

confidence: 99%

Relevance of Electrostatics for the Interaction of Tyrosine Hydroxylase with Porous Silicon Nanoparticles

et al. 2021

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“…The scarcity of quality data and comprehensive databases is the major bottleneck in the application of ML to predict nanomaterials immune reactions (175,176). Data-driven strategies have been making important advances in modeling biological phenomena that have potential usage to evaluate nano-immune interactions, such as predicting biomolecular corona compositions (177)(178)(179)(180)(181), and nanomaterials and cell interactions (e.g., cell uptake, cytotoxicity, membrane integrity, oxidative stress) (182)(183)(184)(185). Furthermore, the exploration of omics approaches (e.g., genomics, transcriptomics, and metabolomics) has promoting the development of ML models to process the complex data generated by these techniques and enables a better understanding of the molecular mechanisms of nanomaterials adverse effects in a systemic context, defining and predicting adverse outcome pathways (186)(187)(188)(189).…”

Section: Nanoinformatics Approaches Toward Immunosafety-by-designmentioning

confidence: 99%

Recent Advances in Immunosafety and Nanoinformatics of Two-Dimensional Materials Applied to Nano-imaging

et al. 2021

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Two-dimensional (2D) materials have emerged as an important class of nanomaterials for technological innovation due to their remarkable physicochemical properties, including sheet-like morphology and minimal thickness, high surface area, tuneable chemical composition, and surface functionalization. These materials are being proposed for new applications in energy, health, and the environment; these are all strategic society sectors toward sustainable development. Specifically, 2D materials for nano-imaging have shown exciting opportunities in in vitro and in vivo models, providing novel molecular imaging techniques such as computed tomography, magnetic resonance imaging, fluorescence and luminescence optical imaging and others. Therefore, given the growing interest in 2D materials, it is mandatory to evaluate their impact on the immune system in a broader sense, because it is responsible for detecting and eliminating foreign agents in living organisms. This mini-review presents an overview on the frontier of research involving 2D materials applications, nano-imaging and their immunosafety aspects. Finally, we highlight the importance of nanoinformatics approaches and computational modeling for a deeper understanding of the links between nanomaterial physicochemical properties and biological responses (immunotoxicity/biocompatibility) towards enabling immunosafety-by-design 2D materials.

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“…Protein adsorption on the implant surface is one of the first biological events that occurs when a foreign material is placed in the human body and comes into contact with body fluids [ 1 , 2 , 3 , 4 ]. The adsorption of proteins at biomaterials surfaces is a complex process [ 5 , 6 , 7 , 8 ]. Proteins can be attached to a surface in diverse quantities, densities, conformations and orientations.…”

Section: Introductionmentioning

confidence: 99%

Surface Characterisation of Human Serum Albumin Layers on Activated Ti6Al4V

2021

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Adpsortion of protein layers on biomaterials plays an important role in the interactions between implants and the bio-environment. In this context, human serum albumin (HSA) layers have been deposited on modified Ti6Al4V surfaces at different ultraviolet (UV-C) irradiation times to observe possible changes in the adsorbed protein layer. Protein adsorption was done from solutions at concentraions lower than the serum protein concentration, to follow the surface modifications at the beginning of the albumin adhesion process. For this purpose, the surface of the protein-coated samples has been characterized by time of flight secondary ion mass spectrometry (ToF-SIMS), contact angle and zeta potential measurements. The results obtained show a reduction in the total surface tension and zeta potential of samples treated with UV-C light when coated with a protein layer. Furthermore, the UV-C light treatment applied to titanium alloy surfaces is able to modify the conformation, orientation and packing of the proteins arranged in the adsorbed layer. Low irradiation time generates an unstable surface with the lowest protein adsorption and the highest hydrophobic/hydrophilic protein ratio, indicating a possible denaturalization of the protein on these surfaces. However, surface changes are stabilized after 15 h or UV-C irradiation, favoring the protein adsorption through electrical interactions.

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Multiscale modeling and simulations of protein adsorption: progresses and perspectives

Cited by 69 publications

References 68 publications

Relevance of Electrostatics for the Interaction of Tyrosine Hydroxylase with Porous Silicon Nanoparticles

Relevance of Electrostatics for the Interaction of Tyrosine Hydroxylase with Porous Silicon Nanoparticles

Recent Advances in Immunosafety and Nanoinformatics of Two-Dimensional Materials Applied to Nano-imaging

Surface Characterisation of Human Serum Albumin Layers on Activated Ti6Al4V

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