Using nano-QSAR to determine the most responsible factor(s) in gold nanoparticle exocytosis

摘要: There are, to date, few general answers fundamental questions related the interactions of nanoparticles (NPs) with living cells. Studies reported in literature have delivered only limited principles about nano–bio interface and thus biological behavior NPs is yet far from being completely understood. Combining computational tools experimental approaches this regard helps precisely probe allows development predictive descriptive relationships between structure activity nanomaterials. In present contribution, a nano-quantitative structure-activity relationship (nano-QSAR) model has been statistically established using Partial Least Squares Regression (PLSR) model. Also, variable importance on PLS projections (VIP) used find most responsible factors NP exocytosis. Physicochemical properties set different sized gold surface coatings were strongly correlated their exocytosis macrophages. The results suggest that among pool physicochemical defined as nano-descriptors, charge density seem be paramount leading higher values. Furthermore, accumulation circularity are next level priority other nano-descriptors. regression based nano-QSAR here satisfactory both statistical quality interpretability. could serve quantitative framework for better understanding mechanisms govern at interface.