Predicting Nano-Bio Interactions by Integrating Nanoparticle Libraries and Quantitative Nanostructure Activity Relationship Modeling

Wenyi Wang, Alexander Sedykh, Hainan Sun, Linlin Zhao, Daniel P. Russo, Hongyu Zhou, Bing Yan, Hao Zhu

Research output: Contribution to journalArticlepeer-review

47 Scopus citations

Abstract

The discovery of biocompatible or bioactive nanoparticles for medicinal applications is an expensive and time-consuming process that may be significantly facilitated by incorporating more rational approaches combining both experimental and computational methods. However, it is currently hindered by two limitations: (1) the lack of high-quality comprehensive data for computational modeling and (2) the lack of an effective modeling method for the complex nanomaterial structures. In this study, we tackled both issues by first synthesizing a large library of nanoparticles and obtained comprehensive data on their characterizations and bioactivities. Meanwhile, we virtually simulated each individual nanoparticle in this library by calculating their nanostructural characteristics and built models that correlate their nanostructure diversity to the corresponding biological activities. The resulting models were then used to predict and design nanoparticles with desired bioactivities. The experimental testing results of the designed nanoparticles were consistent with the model predictions. These findings demonstrate that rational design approaches combining high-quality nanoparticle libraries, big experimental data sets, and intelligent computational models can significantly reduce the efforts and costs of nanomaterial discovery.

Original languageEnglish (US)
Pages (from-to)12641-12649
Number of pages9
JournalACS Nano
Volume11
Issue number12
DOIs
StatePublished - Dec 26 2017

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

Keywords

  • QNAR modeling
  • cellular uptake
  • model predictions
  • nanomaterial design
  • nanoparticle library
  • virtual simulations

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