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Title: Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives

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:
 [1] ;  [1] ;  [1] ;  [2] ;  [3] ;  [4] ;  [4] ;  [2] ;  [1]
  1. Univ. of Gdansk (Poland). Lab. of Environmental Chemometrics, Faculty of Chemistry, Inst. for Environmental and Human Health Protection
  2. Jackson State Univ., Jackson, MS (United States). Interdisciplinary Nanotoxicity Center, Dept. t of Chemistry and Biochemistry
  3. Jackson State Univ., Jackson, MS (United States). Interdisciplinary Nanotoxicity Center, Dept. t of Chemistry and Biochemistry; North Dakota State Univ., Fargo, ND (United States). Center for Computationally Assisted Science and Technology
  4. National Hellenic Research Foundation, Athens (Greece). Inst. of Biology, Pharmaceutical Chemistry and Biotechnology
Publication Date:
Grant/Contract Number:
SC0001717; 309837; 295128
Type:
Published Article
Journal Name:
Journal of Nanoparticle Research
Additional Journal Information:
Journal Volume: 18; Journal Issue: 9; Journal ID: ISSN 1388-0764
Publisher:
Tsinghua University Press
Research Org:
North Dakota State Univ., Fargo, ND (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; Nano-QSAR; 3D QSAR; CoMFA; Nanomaterials; Toxicity; Environmental, health and safety effects
OSTI Identifier:
1310830
Alternate Identifier(s):
OSTI ID: 1434916

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. United States: N. p., 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. United States. doi: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. 2016. "Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives". United States. doi: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 = {United States},
year = {2016},
month = {8}
}