Prediction of protein corona on nanomaterials by machine learning using novel descriptors
Name
nihms-1556881.pdf
Description
Accepted version
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814.83 KB
Format
Adobe PDF
Checksum (MD5)
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Author(s)
Duan, Yaokai
Coreas, Roxana
Liu, Yang
Bitounis, Dimitrios
Zhang, Zhenyuan
Parviz, Dorsa
Strano, Michael
Demokritou, Philip
Zhong, Wenwan
Date Issued
2020
Journal
NanoImpact
Publisher
Elsevier BV
Version
Author's final manuscript
Abstract
© 2020 Elsevier B.V. Effective in silico methods to predict protein corona compositions on engineered nanomaterials (ENMs) could help elucidate the biological outcomes of ENMs in biosystems without the need for conducting lengthy experiments for corona characterization. However, the physicochemical properties of ENMs, used as the descriptors in current modeling methods, are insufficient to represent the complex interactions between ENMs and proteins. Herein, we utilized the fluorescence change (FC) from fluorescamine labeling on a protein, with or without the presence of the ENM, as a novel descriptor of the ENM to build machine learning models for corona formation. FCs were significantly correlated with the abundance of the corresponding proteins in the corona on diverse classes of ENMs, including metal and metal oxides, nanocellulose, and 2D ENMs. Prediction models established by the random forest algorithm using FCs as the ENM descriptors showed better performance than the conventional descriptors, such as ENM size and surface charge, in the prediction of corona formation. Moreover, they were able to predict protein corona formation on ENMs with very heterogeneous properties. We believe this novel descriptor can improve in silico studies of corona formation, leading to a better understanding on the protein adsorption behaviors of diverse ENMs in different biological matrices. Such information is essential for gaining a comprehensive view of how ENMs interact with biological systems in ENM safety and sustainability assessments.
MIT Department
Massachusetts Institute of Technology. Department of Chemical Engineering
Terms of Use
Creative Commons Attribution-NonCommercial-NoDerivs License
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DOI of Published Version
10.1016/J.IMPACT.2020.100207
