title: 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.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, Institute for Environmental and Human Health Protection, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
authors.forename: Karolina
authors.initials: K
authors.lastname: Jagiello
authors.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, Institute for Environmental and Human Health Protection, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
authors.forename: Monika
authors.initials: M
authors.lastname: Grzonkowska
authors.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, Institute for Environmental and Human Health Protection, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
authors.forename: Marta
authors.initials: M
authors.lastname: Swirog
authors.affiliation: Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 JR Lynch Street, Jackson, MS 39217-0510 USA.
authors.forename: Lucky
authors.initials: L
authors.lastname: Ahmed
authors.affiliation: Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 JR Lynch Street, Jackson, MS 39217-0510 USA ; Center for Computationally Assisted Science and Technology, North Dakota State University, 1805 NDSU Research Park Drive, Post Office Box 6050, Fargo, ND 58108 USA.
authors.forename: Bakhtiyor
authors.initials: B
authors.lastname: Rasulev
authors.affiliation: Institute of Biology, Pharmaceutical Chemistry and Biotechnology, National Hellenic Research Foundation, 48 Vas. Constantinou Ave., 11635 Athens, Greece.
authors.forename: Aggelos
authors.initials: A
authors.lastname: Avramopoulos
authors.affiliation: Institute of Biology, Pharmaceutical Chemistry and Biotechnology, National Hellenic Research Foundation, 48 Vas. Constantinou Ave., 11635 Athens, Greece.
authors.forename: Manthos G
authors.initials: MG
authors.lastname: Papadopoulos
authors.affiliation: Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 JR Lynch Street, Jackson, MS 39217-0510 USA.
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski
authors.affiliation: Laboratory of Environmental Chemometrics, Faculty of Chemistry, Institute for Environmental and Human Health Protection, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland.
authors.forename: Tomasz
authors.initials: T
authors.lastname: Puzyn
keywords: 3D QSAR; CoMFA; Environmental, health and safety effects; Nano-QSAR; Nanomaterials; Toxicity