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

Jagiello, Karolina; Grzonkowska, Monika; Swirog, Marta; Ahmed, Lucky; Rasulev, Bakhtiyor; Avramopoulos, Aggelos; Papadopoulos, Manthos G.; Leszczynski, Jerzy; Puzyn, Tomasz

doi:10.1007/s11051-016-3564-1

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

Journal Article · Mon Aug 29 00:00:00 EDT 2016 · Journal of Nanoparticle Research

DOI:https://doi.org/10.1007/s11051-016-3564-1· OSTI ID:1310830

Jagiello, Karolina; Grzonkowska, Monika; Swirog, Marta; Ahmed, Lucky; Rasulev, Bakhtiyor; Avramopoulos, Aggelos; Papadopoulos, Manthos G.; Leszczynski, Jerzy; Puzyn, Tomasz

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.

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Research Organization:: North Dakota State Univ., Fargo, ND (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0001717; 309837; 295128

OSTI ID:: 1310830

Alternate ID(s):: OSTI ID: 1434916

Journal Information:: Journal of Nanoparticle Research, Journal Name: Journal of Nanoparticle Research Vol. 18 Journal Issue: 9; ISSN 1388-0764

Publisher:: Springer Science + Business MediaCopyright Statement

Country of Publication:: Netherlands

Language:: English

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Cited by: 35 works

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Application of Bayesian networks in determining nanoparticle-induced cellular outcomes using transcriptomics Furxhi, Irini; Murphy, Finbarr; Poland, Craig A. Nanotoxicology, Vol. 13, Issue 6 https://doi.org/10.1080/17435390.2019.1595206	journal	February 2019
Classical and 3D QSAR studies of larvicidal monoterpenes against Aedes aegypti: new molecular insights for the rational design of more active compounds dos Santos, Ieda Maria; Agra, João Pedro Gomes; de Carvalho, Thiego Gustavo Cavalcante Structural Chemistry, Vol. 29, Issue 5 https://doi.org/10.1007/s11224-018-1110-8	journal	April 2018
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Nanotoxicology data for in silico tools: a literature review Furxhi, Irini; Murphy, Finbarr; Mullins, Martin Nanotoxicology, Vol. 14, Issue 5 https://doi.org/10.1080/17435390.2020.1729439	journal	February 2020
4D- quantitative structure–activity relationship modeling: making a comeback Fourches, Denis; Ash, Jeremy Expert Opinion on Drug Discovery, Vol. 14, Issue 12 https://doi.org/10.1080/17460441.2019.1664467	journal	September 2019
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A Comprehensive Cheminformatics Analysis of Structural Features Affecting the Binding Activity of Fullerene Derivatives Fjodorova, Natalja; Novič, Marjana; Venko, Katja Nanomaterials, Vol. 10, Issue 1 https://doi.org/10.3390/nano10010090	journal	January 2020

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