Computational Simulation of Inorganic Nanoparticle Drug Delivery Systems at the Molecular Level

Sun, Xiaotian; Feng, Zhiwei; Hou, Tingjun; Li, Youyong

doi:10.1002/9781118573983.ch8

Cited by 4 publications

(1 citation statement)

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“…In recent decades, nanostructured materials have become more and more popular in biomedical fields in the design of drug delivery systems, diagnosis agents, imaging, and bio-sensors [7,8]. Among the various types of nano-carriers, i.e., dendrimers [9,10], polymers [11,12], liposomes [13][14][15] and metal nanoparticles [16][17][18][19][20], used in drug delivery processes, gold nano-particles (AuNPs) have received a great deal of attention owing to their unique physicochemical properties, high stability, low cytotoxicity, easy functionalization capability, and other relevant features [21][22][23][24][25]. Many valuable outcomes of the use of AuNPs as therapeutic agents, e.g., enhancing the therapeutic effect of the drug, allowing an efficient drug delivery, increasing the therapeutic retention time in the circulation, and improving the target specificity of treatments, have also been well documented in the current literature [26][27][28][29].…”

Section: Introductionmentioning

confidence: 99%

Adsorption/Desorption Behaviors and SERS Chemical Enhancement of 6-Mercaptopurine on a Nanostructured Gold Surface: The Au20 Cluster Model

et al. 2021

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Computational approaches are employed to elucidate the binding mechanism and the SERS phenomenon of 6-mercaptopurine (6MP) adsorbed on the tetrahedral Au20 cluster as a simple model for a nanostructured gold surface. Computations are carried out in both vacuum and aqueous environments using a continuum model. In the gaseous phase and neutral conditions, interaction of 6MP with the gold cluster is mostly dominated by a covalent Au−S bond and partially stabilized by the Au⋅⋅⋅H−N coupling. However, in acidic solution, the nonconventional Au⋅⋅⋅H−S hydrogen-bond becomes the most favorable binding mode. The 6MP affinity for gold clusters decreases in the order of vacuum > neutral solution > acidic medium. During the adsorption, the energy gap of Au20 substantially declines, leading to an increase in its electrical conductivity, which can be converted to an electrical noise. Moreover, such interaction is likely a reversible process and triggered by either the low pH in sick tissues or the presence of cysteine residues in protein matrices. While N−H bending and stretching vibrations play major roles in the SERS phenomenon of 6MP on gold surfaces in neutral solution, the strongest enhancement in acidic environment is mostly due to an Au⋅⋅⋅H−S coupling, rather than an aromatic ring-gold surface π overlap as previously proposed.

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