Predicting Cytotoxicity of Metal Oxide Nanoparticles using Isalos Analytics Platform
| Autor: | Tae Hyun Yoon, Lauri Sikk, My Kieu Ha, Iseult Lynch, Anastasios G. Papadiamantis, Antreas Afantitis, Kaido Tämm, Evangelos Voyiatzis, Georgia Melagraki, Andreas Tsoumanis, Jaanus Burk, Peeter Burk, Eugenia Valsami-Jones, Jaak Jänes |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
General Chemical Engineering
In silico Coordination number Oxide Nanoparticle 02 engineering and technology 010501 environmental sciences 01 natural sciences metal oxide nanoparticles Article in silico modelling Metal lcsh:Chemistry chemistry.chemical_compound atomistic descriptors General Materials Science Viability assay Cytotoxicity computational descriptors 0105 earth and related environmental sciences Chemistry 021001 nanoscience & nanotechnology Isalos analytics platform Combinatorial chemistry machine learning lcsh:QD1-999 visual_art visual_art.visual_art_medium cytotoxicity 0210 nano-technology Adenosine triphosphate |
| Zdroj: | Nanomaterials Volume 10 Issue 10 Nanomaterials, Vol 10, Iss 2017, p 2017 (2020) |
| ISSN: | 2079-4991 |
| DOI: | 10.3390/nano10102017 |
| Popis: | A literature curated dataset containing 24 distinct metal oxide (MexOy) nanoparticles (NPs), including 15 physicochemical, structural and assay-related descriptors, was enriched with 62 atomistic computational descriptors and exploited to produce a robust and validated in silico model for prediction of NP cytotoxicity. The model can be used to predict the cytotoxicity (cell viability) of MexOy NPs based on the colorimetric lactate dehydrogenase (LDH) assay and the luminometric adenosine triphosphate (ATP) assay, both of which quantify irreversible cell membrane damage. Out of the 77 total descriptors used, 7 were identified as being significant for induction of cytotoxicity by MexOy NPs. These were NP core size, hydrodynamic size, assay type, exposure dose, the energy of the MexOy conduction band (EC), the coordination number of the metal atoms on the NP surface (Avg. C.N. Me atoms surface) and the average force vector surface normal component of all metal atoms (v&perp Me atoms surface). The significance and effect of these descriptors is discussed to demonstrate their direct correlation with cytotoxicity. The produced model has been made publicly available by the Horizon 2020 (H2020) NanoSolveIT project and will be added to the project&rsquo s Integrated Approach to Testing and Assessment (IATA). |
| Databáze: | OpenAIRE |
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