CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials
The CompSafeNano project, a Research and Innovation Staff Exchange (RISE) project funded under the European Union's Horizon 2020 program, aims to advance the safety and innovation potential of nanomaterials (NMs) by integrating cutting-edge nanoinformatics, computational modelling, and predicti...
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Elsevier
2025-01-01
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| Series: | Computational and Structural Biotechnology Journal |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S200103702400446X |
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| author | Dimitrios Zouraris Angelos Mavrogiorgis Andreas Tsoumanis Laura Aliisa Saarimäki Giusy del Giudice Antonio Federico Angela Serra Dario Greco Ian Rouse Julia Subbotina Vladimir Lobaskin Karolina Jagiello Krzesimir Ciura Beata Judzinska Alicja Mikolajczyk Anita Sosnowska Tomasz Puzyn Mary Gulumian Victor Wepener Diego S.T. Martinez Romana Petry Naouale El Yamani Elise Rundén-Pran Sivakumar Murugadoss Sergey Shaposhnikov Vasileios Minadakis Periklis Tsiros Harry Sarimveis Eleonora Marta Longhin Tanima SenGupta Ann-Karin Hardie Olsen Viera Skakalova Peter Hutar Maria Dusinska Anastasios G. Papadiamantis L. Cristiana Gheorghe Katie Reilly Emilie Brun Sami Ullah Sebastien Cambier Tommaso Serchi Kaido Tämm Candida Lorusso Francesco Dondero Evangelos Melagrakis Muhammad Moazam Fraz Georgia Melagraki Iseult Lynch Antreas Afantitis |
| author_facet | Dimitrios Zouraris Angelos Mavrogiorgis Andreas Tsoumanis Laura Aliisa Saarimäki Giusy del Giudice Antonio Federico Angela Serra Dario Greco Ian Rouse Julia Subbotina Vladimir Lobaskin Karolina Jagiello Krzesimir Ciura Beata Judzinska Alicja Mikolajczyk Anita Sosnowska Tomasz Puzyn Mary Gulumian Victor Wepener Diego S.T. Martinez Romana Petry Naouale El Yamani Elise Rundén-Pran Sivakumar Murugadoss Sergey Shaposhnikov Vasileios Minadakis Periklis Tsiros Harry Sarimveis Eleonora Marta Longhin Tanima SenGupta Ann-Karin Hardie Olsen Viera Skakalova Peter Hutar Maria Dusinska Anastasios G. Papadiamantis L. Cristiana Gheorghe Katie Reilly Emilie Brun Sami Ullah Sebastien Cambier Tommaso Serchi Kaido Tämm Candida Lorusso Francesco Dondero Evangelos Melagrakis Muhammad Moazam Fraz Georgia Melagraki Iseult Lynch Antreas Afantitis |
| author_sort | Dimitrios Zouraris |
| collection | DOAJ |
| description | The CompSafeNano project, a Research and Innovation Staff Exchange (RISE) project funded under the European Union's Horizon 2020 program, aims to advance the safety and innovation potential of nanomaterials (NMs) by integrating cutting-edge nanoinformatics, computational modelling, and predictive toxicology to enable design of safer NMs at the earliest stage of materials development. The project leverages Safe-by-Design (SbD) principles to ensure the development of inherently safer NMs, enhancing both regulatory compliance and international collaboration. By building on established nanoinformatics frameworks, such as those developed in the H2020-funded projects NanoSolveIT and NanoCommons, CompSafeNano addresses critical challenges in nanosafety through development and integration of innovative methodologies, including advanced in vitro models, in silico approaches including machine learning (ML) and artificial intelligence (AI)-driven predictive models and 1st-principles computational modelling of NMs properties, interactions and effects on living systems. Significant progress has been made in generating atomistic and quantum-mechanical descriptors for various NMs, evaluating their interactions with biological systems (from small molecules or metabolites, to proteins, cells, organisms, animals, humans and ecosystems), and in developing predictive models for NMs risk assessment. The CompSafeNano project has also focused on implementing and further standardising data reporting templates and enhancing data management practices, ensuring adherence to the FAIR (Findable, Accessible, Interoperable, Reusable) data principles. Despite challenges, such as limited regulatory acceptance of New Approach Methodologies (NAMs) currently, which has implications for predictive nanosafety assessment, CompSafeNano has successfully developed tools and models that are integral to the safety evaluation of NMs, and that enable the extensive datasets on NMs safety to be utilised for the re-design of NMs that are inherently safer, including through prediction of the acquired biomolecule coronas which provide the biological or environmental identities to NMs, promoting their sustainable use in diverse applications. Future efforts will concentrate on further refining these models, expanding the NanoPharos Database, and working with regulatory stakeholders thereby fostering the widespread adoption of SbD practices across the nanotechnology sector. CompSafeNano's integrative approach, multidisciplinary collaboration and extensive stakeholder engagement, position the project as a critical driver of innovation in NMs SbD methodologies and in the development and implementation of computational nanosafety. |
| format | Article |
| id | doaj-art-2b77667b423a4b1285dbe412f02108b4 |
| institution | Kabale University |
| issn | 2001-0370 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Computational and Structural Biotechnology Journal |
| spelling | doaj-art-2b77667b423a4b1285dbe412f02108b42025-01-13T04:18:44ZengElsevierComputational and Structural Biotechnology Journal2001-03702025-01-01291328CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterialsDimitrios Zouraris0Angelos Mavrogiorgis1Andreas Tsoumanis2Laura Aliisa Saarimäki3Giusy del Giudice4Antonio Federico5Angela Serra6Dario Greco7Ian Rouse8Julia Subbotina9Vladimir Lobaskin10Karolina Jagiello11Krzesimir Ciura12Beata Judzinska13Alicja Mikolajczyk14Anita Sosnowska15Tomasz Puzyn16Mary Gulumian17Victor Wepener18Diego S.T. Martinez19Romana Petry20Naouale El Yamani21Elise Rundén-Pran22Sivakumar Murugadoss23Sergey Shaposhnikov24Vasileios Minadakis25Periklis Tsiros26Harry Sarimveis27Eleonora Marta Longhin28Tanima SenGupta29Ann-Karin Hardie Olsen30Viera Skakalova31Peter Hutar32Maria Dusinska33Anastasios G. Papadiamantis34L. Cristiana Gheorghe35Katie Reilly36Emilie Brun37Sami Ullah38Sebastien Cambier39Tommaso Serchi40Kaido Tämm41Candida Lorusso42Francesco Dondero43Evangelos Melagrakis44Muhammad Moazam Fraz45Georgia Melagraki46Iseult Lynch47Antreas Afantitis48NovaMechanics Ltd, Nicosia 1070, Cyprus; Entelos Institute, Larnaca 6059, CyprusNovaMechanics Ltd, Nicosia 1070, CyprusNovaMechanics Ltd, Nicosia 1070, Cyprus; NovaMechanics MIKE, Piraeus 18545, GreeceFinnish Hub for Development and Validation of Integrated Approaches (FHAIVE), Faculty of Medicine and Health Technology, Tampere University, Tampere 33520 FinlandFinnish Hub for Development and Validation of Integrated Approaches (FHAIVE), Faculty of Medicine and Health Technology, Tampere University, Tampere 33520 FinlandFinnish Hub for Development and Validation of Integrated Approaches (FHAIVE), Faculty of Medicine and Health Technology, Tampere University, Tampere 33520 FinlandFinnish Hub for Development and Validation of Integrated Approaches (FHAIVE), Faculty of Medicine and Health Technology, Tampere University, Tampere 33520 FinlandFinnish Hub for Development and Validation of Integrated Approaches (FHAIVE), Faculty of Medicine and Health Technology, Tampere University, Tampere 33520 FinlandSchool of Physics, University College Dublin, Belfield, Dublin, IrelandSchool of Physics, University College Dublin, Belfield, Dublin, IrelandSchool of Physics, University College Dublin, Belfield, Dublin, IrelandQSAR Lab, Trzy Lipy 3, Gdańsk 80-172, Poland; University of Gdansk, Faculty of Chemistry, Wita Stwosza 63, Gdansk 80-308, PolandQSAR Lab, Trzy Lipy 3, Gdańsk 80-172, Poland; University of Gdansk, Faculty of Chemistry, Wita Stwosza 63, Gdansk 80-308, PolandQSAR Lab, Trzy Lipy 3, Gdańsk 80-172, Poland; University of Gdansk, Faculty of Chemistry, Wita Stwosza 63, Gdansk 80-308, PolandQSAR Lab, Trzy Lipy 3, Gdańsk 80-172, Poland; University of Gdansk, Faculty of Chemistry, Wita Stwosza 63, Gdansk 80-308, PolandQSAR Lab, Trzy Lipy 3, Gdańsk 80-172, Poland; University of Gdansk, Faculty of Chemistry, Wita Stwosza 63, Gdansk 80-308, PolandQSAR Lab, Trzy Lipy 3, Gdańsk 80-172, Poland; University of Gdansk, Faculty of Chemistry, Wita Stwosza 63, Gdansk 80-308, PolandWater Research Group, School of Biological Sciences, North-West University, Potchefstroom, North-West Province, South AfricaWater Research Group, School of Biological Sciences, North-West University, Potchefstroom, North-West Province, South AfricaBrazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), Campinas, Sao Paulo, BrazilBrazilian Nanotechnology National Laboratory (LNNano), Brazilian Center for Research in Energy and Materials (CNPEM), Campinas, Sao Paulo, BrazilDepartment of Environmental Chemistry and Health, Climate and Environmental Research Institute-NILU, Kjeller 2007, NorwayDepartment of Environmental Chemistry and Health, Climate and Environmental Research Institute-NILU, Kjeller 2007, NorwayDepartment of Environmental Chemistry and Health, Climate and Environmental Research Institute-NILU, Kjeller 2007, NorwayNorGenoTech, Oslo, NorwaySchool of Chemical Engineering, National Technical University of Athens, Heroon Polytechniou 9, Zografou 15780, GreeceSchool of Chemical Engineering, National Technical University of Athens, Heroon Polytechniou 9, Zografou 15780, GreeceSchool of Chemical Engineering, National Technical University of Athens, Heroon Polytechniou 9, Zografou 15780, GreeceDepartment of Environmental Chemistry and Health, Climate and Environmental Research Institute-NILU, Kjeller 2007, NorwayDepartment of Environmental Chemistry and Health, Climate and Environmental Research Institute-NILU, Kjeller 2007, NorwayDepartment of Environmental Chemistry and Health, Climate and Environmental Research Institute-NILU, Kjeller 2007, NorwayDanubia Nanotech, Bratislava, SlovakiaDanubia Nanotech, Bratislava, SlovakiaNorGenoTech, Oslo, NorwaySchool of Geography, Earth and Environmental Sciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, United KingdomSchool of Geography, Earth and Environmental Sciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, United KingdomSchool of Geography, Earth and Environmental Sciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, United KingdomSchool of Geography, Earth and Environmental Sciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, United KingdomSchool of Geography, Earth and Environmental Sciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, United KingdomEnvironmental Health research group, Luxembourg Institute of Science and Technology, 41 rue du Brill, Belvaux L4422, LuxembourgEnvironmental Health research group, Luxembourg Institute of Science and Technology, 41 rue du Brill, Belvaux L4422, LuxembourgInstitute of Chemistry, University of Tartu, Ravila 14A, Tartu 50411, EstoniaDepartment of Science and Technological Innovation, Università del Piemonte Orientale, Viale Michel 11, Alessandria 15121, ItalyEntelos Institute, Larnaca 6059, Cyprus; Department of Science and Technological Innovation, Università del Piemonte Orientale, Viale Michel 11, Alessandria 15121, ItalyCalculus IKE, Pireaus, GreeceNational University of Sciences and Technology (NUST), Islamabad, PakistanDivision of Physical Sciences and Applications, Hellenic Military Academy, Vari, GreeceEntelos Institute, Larnaca 6059, Cyprus; School of Geography, Earth and Environmental Sciences, University of Birmingham, Edgbaston, Birmingham B15 2TT, United Kingdom; Correspondence to: University of Birmingham, Birmingham B15 2TT, United Kingdom.NovaMechanics Ltd, Nicosia 1070, Cyprus; Entelos Institute, Larnaca 6059, Cyprus; NovaMechanics MIKE, Piraeus 18545, Greece; Corresponding author at: NovaMechanics Ltd, Nicosia 1070, Cyprus.The CompSafeNano project, a Research and Innovation Staff Exchange (RISE) project funded under the European Union's Horizon 2020 program, aims to advance the safety and innovation potential of nanomaterials (NMs) by integrating cutting-edge nanoinformatics, computational modelling, and predictive toxicology to enable design of safer NMs at the earliest stage of materials development. The project leverages Safe-by-Design (SbD) principles to ensure the development of inherently safer NMs, enhancing both regulatory compliance and international collaboration. By building on established nanoinformatics frameworks, such as those developed in the H2020-funded projects NanoSolveIT and NanoCommons, CompSafeNano addresses critical challenges in nanosafety through development and integration of innovative methodologies, including advanced in vitro models, in silico approaches including machine learning (ML) and artificial intelligence (AI)-driven predictive models and 1st-principles computational modelling of NMs properties, interactions and effects on living systems. Significant progress has been made in generating atomistic and quantum-mechanical descriptors for various NMs, evaluating their interactions with biological systems (from small molecules or metabolites, to proteins, cells, organisms, animals, humans and ecosystems), and in developing predictive models for NMs risk assessment. The CompSafeNano project has also focused on implementing and further standardising data reporting templates and enhancing data management practices, ensuring adherence to the FAIR (Findable, Accessible, Interoperable, Reusable) data principles. Despite challenges, such as limited regulatory acceptance of New Approach Methodologies (NAMs) currently, which has implications for predictive nanosafety assessment, CompSafeNano has successfully developed tools and models that are integral to the safety evaluation of NMs, and that enable the extensive datasets on NMs safety to be utilised for the re-design of NMs that are inherently safer, including through prediction of the acquired biomolecule coronas which provide the biological or environmental identities to NMs, promoting their sustainable use in diverse applications. Future efforts will concentrate on further refining these models, expanding the NanoPharos Database, and working with regulatory stakeholders thereby fostering the widespread adoption of SbD practices across the nanotechnology sector. CompSafeNano's integrative approach, multidisciplinary collaboration and extensive stakeholder engagement, position the project as a critical driver of innovation in NMs SbD methodologies and in the development and implementation of computational nanosafety.http://www.sciencedirect.com/science/article/pii/S200103702400446XComputational approachesnanomaterials safetycloud platformbiomolecule interactionsnanoinformatics |
| spellingShingle | Dimitrios Zouraris Angelos Mavrogiorgis Andreas Tsoumanis Laura Aliisa Saarimäki Giusy del Giudice Antonio Federico Angela Serra Dario Greco Ian Rouse Julia Subbotina Vladimir Lobaskin Karolina Jagiello Krzesimir Ciura Beata Judzinska Alicja Mikolajczyk Anita Sosnowska Tomasz Puzyn Mary Gulumian Victor Wepener Diego S.T. Martinez Romana Petry Naouale El Yamani Elise Rundén-Pran Sivakumar Murugadoss Sergey Shaposhnikov Vasileios Minadakis Periklis Tsiros Harry Sarimveis Eleonora Marta Longhin Tanima SenGupta Ann-Karin Hardie Olsen Viera Skakalova Peter Hutar Maria Dusinska Anastasios G. Papadiamantis L. Cristiana Gheorghe Katie Reilly Emilie Brun Sami Ullah Sebastien Cambier Tommaso Serchi Kaido Tämm Candida Lorusso Francesco Dondero Evangelos Melagrakis Muhammad Moazam Fraz Georgia Melagraki Iseult Lynch Antreas Afantitis CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials Computational and Structural Biotechnology Journal Computational approaches nanomaterials safety cloud platform biomolecule interactions nanoinformatics |
| title | CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials |
| title_full | CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials |
| title_fullStr | CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials |
| title_full_unstemmed | CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials |
| title_short | CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials |
| title_sort | compsafenano project nanoinformatics approaches for safe by design nanomaterials |
| topic | Computational approaches nanomaterials safety cloud platform biomolecule interactions nanoinformatics |
| url | http://www.sciencedirect.com/science/article/pii/S200103702400446X |
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