Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives
Abstract
In this contribution, the advantages and limitations of two computational techniques that can be used for the investigation of nanoparticles activity and toxicity: classic nano-QSAR (Quantitative Structure–Activity Relationships employed for nanomaterials) and 3D nano-QSAR (three-dimensional Quantitative Structure–Activity Relationships, such us Comparative Molecular Field Analysis, CoMFA/Comparative Molecular Similarity Indices Analysis, CoMSIA analysis employed for nanomaterials) have been briefly summarized. Both approaches were compared according to the selected criteria, including: efficiency, type of experimental data, class of nanomaterials, time required for calculations and computational cost, difficulties in the interpretation. Taking into account the advantages and limitations of each method, we provide the recommendations for nano-QSAR modellers and QSAR model users to be able to determine a proper and efficient methodology to investigate biological activity of nanoparticles in order to describe the underlying interactions in the most reliable and useful manner.
- Authors:
- Publication Date:
- Research Org.:
- North Dakota State Univ., Fargo, ND (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1310830
- Alternate Identifier(s):
- OSTI ID: 1434916
- Grant/Contract Number:
- SC0001717; 309837; 295128
- Resource Type:
- Published Article
- Journal Name:
- Journal of Nanoparticle Research
- Additional Journal Information:
- Journal Name: Journal of Nanoparticle Research Journal Volume: 18 Journal Issue: 9; Journal ID: ISSN 1388-0764
- Publisher:
- Springer Science + Business Media
- Country of Publication:
- Netherlands
- Language:
- English
- Subject:
- 77 NANOSCIENCE AND NANOTECHNOLOGY; Nano-QSAR; 3D QSAR; CoMFA; Nanomaterials; Toxicity; Environmental, health and safety effects
Citation Formats
Jagiello, Karolina, Grzonkowska, Monika, Swirog, Marta, Ahmed, Lucky, Rasulev, Bakhtiyor, Avramopoulos, Aggelos, Papadopoulos, Manthos G., Leszczynski, Jerzy, and Puzyn, Tomasz. Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives. Netherlands: N. p., 2016.
Web. doi:10.1007/s11051-016-3564-1.
Jagiello, Karolina, Grzonkowska, Monika, Swirog, Marta, Ahmed, Lucky, Rasulev, Bakhtiyor, Avramopoulos, Aggelos, Papadopoulos, Manthos G., Leszczynski, Jerzy, & Puzyn, Tomasz. Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives. Netherlands. https://doi.org/10.1007/s11051-016-3564-1
Jagiello, Karolina, Grzonkowska, Monika, Swirog, Marta, Ahmed, Lucky, Rasulev, Bakhtiyor, Avramopoulos, Aggelos, Papadopoulos, Manthos G., Leszczynski, Jerzy, and Puzyn, Tomasz. Mon .
"Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives". Netherlands. https://doi.org/10.1007/s11051-016-3564-1.
@article{osti_1310830,
title = {Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives},
author = {Jagiello, Karolina and Grzonkowska, Monika and Swirog, Marta and Ahmed, Lucky and Rasulev, Bakhtiyor and Avramopoulos, Aggelos and Papadopoulos, Manthos G. and Leszczynski, Jerzy and Puzyn, Tomasz},
abstractNote = {In this contribution, the advantages and limitations of two computational techniques that can be used for the investigation of nanoparticles activity and toxicity: classic nano-QSAR (Quantitative Structure–Activity Relationships employed for nanomaterials) and 3D nano-QSAR (three-dimensional Quantitative Structure–Activity Relationships, such us Comparative Molecular Field Analysis, CoMFA/Comparative Molecular Similarity Indices Analysis, CoMSIA analysis employed for nanomaterials) have been briefly summarized. Both approaches were compared according to the selected criteria, including: efficiency, type of experimental data, class of nanomaterials, time required for calculations and computational cost, difficulties in the interpretation. Taking into account the advantages and limitations of each method, we provide the recommendations for nano-QSAR modellers and QSAR model users to be able to determine a proper and efficient methodology to investigate biological activity of nanoparticles in order to describe the underlying interactions in the most reliable and useful manner.},
doi = {10.1007/s11051-016-3564-1},
journal = {Journal of Nanoparticle Research},
number = 9,
volume = 18,
place = {Netherlands},
year = {Mon Aug 29 00:00:00 EDT 2016},
month = {Mon Aug 29 00:00:00 EDT 2016}
}
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https://doi.org/10.1007/s11051-016-3564-1
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