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Abstract
A multiscale molecular dynamics simulation study has been carried out in order to provide in-depth information on the adsorption of hemoglobin, myoglobin, and trypsin over citrate-capped AuNPs of 15 nm diameter. In particular, determinants for single proteins adsorption and simultaneous adsorption of the three types of proteins considered have been studied by Coarse-Grained and Meso-Scale molecular simulations, respectively. The results, discussed in the light of the controversial experimental data reported in the current experimental literature, have provided a detailed description of the (i) recognition process, (ii) number of proteins involved in the early stages of corona formation, (iii) protein competition for AuNP adsorption, (iv) interaction modalities between AuNP and protein binding sites, and (v) protein structural preservation and alteration.
Highlights
Gold Nanoparticles (AuNPs) have widespread prospective applications in biomedical fields, including drug delivery, imaging, hyperthermia, biosensors, and biocatalysis
When the AuNPs are injected into biological systems, a number of proteins can be absorbed on their surface, forming the so-called “protein corona” [1,2,3,4]
The electrostatic interactions between charged and polar amino-acids and the AuNP drives the adsorption of the MB proteins (68% of the total contacts), as previously speculated by Sevilla et al [17] on the basis of the results of their experimental investigation, in which they studied the concentration-dependent interaction between MB and citrate-capped gold nanospheres
Summary
Gold Nanoparticles (AuNPs) have widespread prospective applications in biomedical fields, including drug delivery, imaging, hyperthermia, biosensors, and biocatalysis. For this reason, there is an urgent need to improve the still limited understanding of their short- to long-term environmental effects [1]. When the AuNPs are injected into biological systems, a number of proteins can be absorbed on their surface, forming the so-called “protein corona” [1,2,3,4]. The protein adsorption process is a dynamic and competitive phenomenon. In the early step of contact, a “soft corona” made by proteins with higher concentrations is formed, but progressively proteins with higher affinity will replace the previous adsorbed proteins, forming the “hard corona” (the Vroman effect) [5,6,7]. Several factors influence the composition and features of the protein corona, such as nanoparticle (NP) composition, size, shape, ligand coating, time of the exposure, nature of the physiological environment, relative abundance of NPs and proteins, and protein affinity to NPs [8,9,10]
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