Abstract
The possibility of building up predictive model for cytotoxicity of SiO2-nanoparticles (SiO2-NPs) by means of so-called optimal descriptors which are mathematical functions of size and concentration of SiO2-NPs is demonstrated with data on sixteen systems’ “size–concentration.” The calculation has been carried out by means of the CORAL software (http://www.insilico.eu/coral/). The statistical quality of the best model for the cytotoxic inhibition ratio (%) of human lung fibroblasts cultured in the media containing different concentrations of SiO2‐NPs which is measured by MTT assay is the following: n = 10, r 2 = 0.9837, s = 2.53 %, F = 483 (training set) and n = 6, r 2 = 0.9269, s = 7.94 % (test set). The perspectives of this approach are discussed.
References
Afantitis A, Melagraki G, Sarimveis H, Igglessi-Markopoulou O, Kollias G (2009) A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas. Eur J Med Chem 44:877–884
Afantitis A, Melagraki G, Koutentis PA, Sarimveis H, Kollias G (2011) Ligand-based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks. Eur J Med Chem 46:497–508
Cattaneo AG, Gornati R, Sabbioni E, Chiriva-Internati M, Cobos E, Jenkins MR, Bernardini G (2010) Nanotechnology and human health: risks and benefits. J Appl Toxicol 30:730–744
Deng Y, Qi D, Deng C, Zhang X, Zhao D (2008) Superparamagnetic highmagnetization microspheres with an Fe3O4@SiO2 core and perpendicularly aligned mesoporous SiO2 shell for removal of microcystins. J Am Chem Soc 130:28–29
Fourches D, Pu D, Tassa C, Weissleder R, Shaw SY, Mumper RJ, Tropsha A (2010) Quantitative nanostructure–activity relationship modeling. ACS Nano 4:5703–5712
Furtula B, Gutman I (2011) Relation between second and third geometric-arithmetic indices of trees. J Chemometr 25:87–91
Gajewicz A, Rasulev B, Dinadayalane TC, Urbaszek P, Puzyn T, Leszczynska D, Leszczynski J (2012) Advancing risk assessment of engineered nanomaterials: application of computational approaches. Adv Drug Deliv Rev 64:1663–1693
García J, Duchowicz PR, Rozas MF, Caram JA, Mirífico MV, Fernández FM, Castro EA (2011) A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases. J Mol Graph Model 31:10–19
Garro Martinez JC, Duchowicz PR, Estrada MR, Zamarbide GN, Castro EA (2011) QSAR study, molecular design of open-chain enaminones as anticonvulsant agents. Int J Mol Sci 12:9354–9368
González MP, Toropov AA, Duchowicz PR, Castro EA (2004) QSPR calculation of normal boiling points of organic molecules based on the use of correlation weighting of atomic orbitals with extended connectivity of zero- and first-order graphs of atomic orbitals. Molecules 9:1019–1033
Hollas B, Gutman I, Trinajstić N (2005) On reducing correlations between topological indices. Croat Chem Acta 78:489–492
Ibezim E, Duchowicz PR, Ortiz EV, Castro EA (2012) QSAR on aryl-piperazine derivatives with activity on malaria. Chemometr Intell Lab Syst 110:81–88
Ivanciuc T, Ivanciuc O, Klein DJ (2006) Modeling the bioconcentration factors and bioaccumulation factors of polychlorinated biphenyls with posetic quantitative super-structure/activity relationships (QSSAR). Mol Divers 10:133–145
Leszczynski J (2010) Bionanoscience: Nano meets bio at the interface. Nat Nanotech 5:633–634
Li W, Samra DA, Merzaban J, Khashab NM (2013) P-glycoprotein targeted nanoscale drug carriers. J Nanosci Nanotech 13:1399–1402
Marinescu G, Patron L, Culita DC, Neagoe C, Lepadatu CI, Balint I, Bessais L, Cizmas CB (2006) Synthesis of magnetite nanoparticles in the presence of aminoacids. J Nanopart Res 8:1045–1051
Melagraki G, Afantitis A (2011) Ligand and structure based virtual screening strategies for hit-finding and optimization of Hepatitis C virus (HCV) inhibitors. Curr Med Chem 18:2612–2619
Melagraki G, Afantitis A, Sarimveis H, Igglessi-Markopoulou O, Koutentis PA, Kollias G (2010) In silico exploration for identifying structure-activity relationship of MEK inhibition and oral bioavailability for isothiazole derivatives. Chem Biol Drug Des 76:397–406
Mullen LMA, Duchowicz PR, Castro EA (2011) QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents. Chemometr Intell Lab Syst 107:269–275
Nurgaliev IN, Toropov AA, Kudyshkin VO, Ruban IN, Voropaeva NL, Rashidova SSh (2006) QSPR-modeling of oligophenylene melting points. J Struct Chem 47:362–366
Ojha PK, Mitra I, Das RN, Roy K (2011) Further exploring rm 2 metrics for validation of QSPR models. Chemometr Intell Lab Syst 107:194–205
Olson MA, Braunschweig AB, Ikeda T, Fang L, Trabolsi A, Slawin AMZ, Khan SI, Stoddart JF (2009) Thermodynamic forecasting of mechanically interlocked switches. Organ Biomol Chem 7:4391–4405
Petrova T, Rasulev BF, Toropov AA, Leszczynska D, Leszczynski J (2011) Improved model for fullerene C 60 solubility in organic solvents based on quantum-chemical and topological descriptors. J Nanopart Res 13:3235–3247
Puzyn T, Leszczynska D, Leszczynski J (2009) Toward the development of “Nano-QSARs”: advances and challenges. Small 5:2494–2509
Puzyn T, Rasulev B, Gajewicz A, Hu X, Dasari TP, Michalkova A, Hwang H-M, Toropov A, Leszczynska D, Leszczynski J (2011) Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles. Nat Nanotech 6:175–178
Roy K, Toropov AA (2005) QSPR modeling of the water solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants. J Mol Model 11:89–96
Sayes C, Ivanov I (2010) Comparative study of predictive computational models for nanoparticle-induced cytotoxicity. Risk Anal 30:1723–1734
Thomas DG, Gaheen S, Harper SL, Fritts M, Klaessig F, Hahn-Dantona E, Paik D, Pan S, Stafford GA, Freund ET, Klemm JD, Baker NA (2013) ISA-TAB-Nano: a specification for sharing nanomaterial research data in spreadsheet-based format. BMC Biotechnol 13: art. no. 2
Toropov AA, Benfenati E (2007) SMILES in QSPR/QSAR modeling: results and perspectives. Curr Drug Discov Technol 4:77–116
Toropov AA, Leszczynski J (2006) A new approach to the characterization of nanomaterials: predicting Young’s modulus by correlation weighting of nanomaterials codes. Chem Phys Lett 433:125–129
Toropov AA, Voropaeva NL, Ruban IN, Rashidova SSh (1999) Quantitative structure–property relationships for binary polymer-solvent systems: Correlation weighing of the local invariants of molecular graphs. Polymer Sci A 41:975–985
Toropov AA, Kudyshkin VO, Voropaeva NL, Ruban IN, Rashidova SSh (2001) Modeling of activity of monomers in radical copolymerization by optimization of correlation weights of local graph invariants. Polymer Sci B 43:116–119
Toropov AA, Kudyshkin VO, Voropaeva NL, Ruban IN, Rashidova SSh (2004) QSPR modeling of the reactivity parameters of monomers in radical copolymerizations. J Struct Chem 45:945–950
Toropov AA, Toropova AP, Mukhamedzhanova DV, Gutman I (2005) Simplified molecular input line entry system (SMILES) as an alternative for constructing quantitative structure–property relationships (QSPR). Indian J Chem A 44:1545–1552
Toropov AA, Rasulev BF, Leszczynski J (2007a) QSAR modeling of acute toxicity for nitrobenzene derivatives towards rats: comparative analysis by MLRA and optimal descriptors. QSAR Comb Sci 26:686–693
Toropov AA, Leszczynska D, Leszczynski J (2007b) Predicting thermal conductivity of nanomaterials by correlation weighting technological attributes codes. Mater Lett 61:4777–4780
Toropov AA, Toropova AP, Raska I Jr (2008a) QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES. Eur J Med Chem 43:714–740
Toropov AA, Toropova AP, Benfenati E (2008b) QSPR modeling for enthalpies of formation of organometallic compounds by means of SMILES-based optimal descriptors. Chem Phys Lett 461:343–347
Toropov AA, Rasulev BF, Leszczynski J (2008c) QSAR modeling of acute toxicity by balance of correlations. Bioorg Med Chem 16:5999–6008
Toropov AA, Toropova AP, Benfenati E, Manganaro A (2009a) QSAR modelling of carcinogenicity by balance of correlations. Mol Divers 13:367–373
Toropov AA, Toropova AP, Benfenati E, Leszczynska D, Leszczynski J (2009b) Additive InChI-based optimal descriptors: QSPR modeling of fullerene C 60 solubility in organic solvents. J Math Chem 46:1232–1251
Toropov AA, Toropova AP, Benfenati E (2009c) QSPR modeling of octanol water partition coefficient of platinum complexes by InChI-based optimal descriptors. J Math Chem 46:1060–1073
Toropov AA, Toropova AP, Benfenati E, Leszczynska D, Leszczynski J (2010a) InChI-based optimal descriptors: QSAR analysis of fullerene[C60]-based HIV-1 PR inhibitors by correlation balance. Eur J Med Chem 45:1387–1394
Toropov AA, Toropova AP, Benfenati E (2010b) QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors. Mol Divers 14:183–192
Toropov AA, Toropova AP, Benfenati E, Leszczynska D, Leszczynski J (2010c) SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations. J Comput Chem 31:381–392
Toropova AP, Toropov AA, Benfenati E, Gini G (2011a) Co-evolutions of correlations for QSAR of toxicity of organometallic and inorganic substances: an unexpected good prediction based on a model that seems untrustworthy. Chemometr Intell Lab Syst 105:215–219
Toropova AP, Toropov AA, Benfenati E, Gini G (2011b) QSAR modelling toxicity toward rats of inorganic substances by means of CORAL Cent Eur J Chem 9:75–85
Toropova AP, Toropov AA, Puzyn T, Benfenati E, Leszczynska D, Leszczynski J (2013) Optimal descriptor as a translator of eclectic information into the prediction of thermal conductivity of micro-electro-mechanical systems. J Math Chem 51:2230–2237
Xu Z, Chou L, Sun J (2012) Effects of SiO2 nanoparticles on HFL-I activating ROS-mediated apoptosis via p53 pathway. J Appl Toxicol 32:358–364
Acknowledgments
The authors thank EU FP7 project PreNanoTox (contract 309666) for financial support.
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Toropova, A.P., Toropov, A.A., Benfenati, E. et al. QSAR model for cytotoxicity of SiO2 nanoparticles on human lung fibroblasts. J Nanopart Res 16, 2282 (2014). https://doi.org/10.1007/s11051-014-2282-9
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s11051-014-2282-9