4.8 Article

Multiscale Simulation as a Framework for the Enhanced Design of Nanodiamond-Polyethylenimine-Based Gene Delivery

期刊

JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 3, 期 24, 页码 3791-3797

出版社

AMER CHEMICAL SOC
DOI: 10.1021/jz301756e

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资金

  1. National Science Foundation CAREER Award [CMMI-0846323]
  2. Center for Scalable and Integrated NanoManufacturing [DMI-0327077]
  3. V Foundation for Cancer Research Scholars Award
  4. Wallace H. Coulter Foundation Translational Research Award
  5. American Chemical Society Petroleum Research Fund [47121-G10]
  6. National Cancer Institute [U54CA151880]
  7. European Commission [FP7-KBBE-2009-3]
  8. Office of Science of the U.S. Department of Energy [DE-AC02-06CH11357]
  9. World Class University Program through the National Research Foundation of Korea (NRF)
  10. Ministry of Education, Science and Technology [R33-10079]
  11. [CMMI-0856492]
  12. [CMMI-0856333]
  13. [DMR-1105060]
  14. Directorate For Engineering
  15. Div Of Civil, Mechanical, & Manufact Inn [0846323, 0856492] Funding Source: National Science Foundation
  16. Division Of Materials Research
  17. Direct For Mathematical & Physical Scien [1105060] Funding Source: National Science Foundation

向作者/读者索取更多资源

Nanodiamonds (NDs) are emerging carbon platforms with promise as gene/drug delivery vectors for cancer therapy. Specifically, NDs functionalized with the polymer polyethylenimine (PEI) can transfect small interfering RNAs (siRNA) in vitro with high efficiency and low cytotoxicity. Here we present a modeling framework to accurately guide the design of ND-PEI gene platforms and elucidate binding mechanisms between ND, PEI, and siRNA. This is among the first ND simulations to comprehensively account for ND size, charge distribution, surface functionalization, and graphitization. The simulation results are compared with our experimental results both for PEI loading onto NDs and for siRNA (c-Myc) loading onto ND-PEI for various mixing ratios. Remarkably, the model is able to predict loading trends and saturation limits for PEI and siRNA while confirming the essential role of ND surface functionalization in mediating ND-PEI interactions. These results demonstrate that this robust framework can be a powerful tool in ND platform development, with the capacity to realistically treat other nanoparticle systems.

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