PMC:7299399 / 48360-49188 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/7299399","sourcedb":"PMC","sourceid":"7299399","source_url":"https://www.ncbi.nlm.nih.gov/pmc/7299399","text":"Computational models indicate how NPs are taken up by healthy cells or tumor cells, enabling better predictions regarding the pharmacokinetic and pharmacodynamic properties of these materials.134 For example, Lunnoo et al. used a coarse-grained molecular dynamics (MD) simulation to observe the internalization pathways of various Au nanostructures (nanospheres, nanocages, nanorods, nanoplates, and nanohexapods) into an idealized mammalian plasma membrane.137 Other studies have simulated how different NPs can target tumor cells and deliver drugs.138,139 Therefore, in silico approaches that are currently used for drug repurposing, including molecular docking, molecular dynamics, and computational chemistry, constitute valuable tools to aid preclinical and clinical studies of nanomaterials directed for disease 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