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Multiscale Modeling of Bio-Nano Interactions of Zero-Valent Silver Nanoparticles

[Image: see text] Understanding the specifics of interaction between the protein and nanomaterial is crucial for designing efficient, safe, and selective nanoplatforms, such as biosensor or nanocarrier systems. Routing experimental screening for the most suitable complementary pair of biomolecule an...

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Autores principales: Subbotina, Julia, Lobaskin, Vladimir
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8859825/
https://www.ncbi.nlm.nih.gov/pubmed/35132861
http://dx.doi.org/10.1021/acs.jpcb.1c09525
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author Subbotina, Julia
Lobaskin, Vladimir
author_facet Subbotina, Julia
Lobaskin, Vladimir
author_sort Subbotina, Julia
collection PubMed
description [Image: see text] Understanding the specifics of interaction between the protein and nanomaterial is crucial for designing efficient, safe, and selective nanoplatforms, such as biosensor or nanocarrier systems. Routing experimental screening for the most suitable complementary pair of biomolecule and nanomaterial used in such nanoplatforms might be a resource-intensive task. While a range of computational tools are available for prescreening libraries of proteins for their interactions with small molecular ligands, choices for high-throughput screening of protein libraries for binding affinities to new and existing nanomaterials are very limited. In the current work, we present the results of the systematic computational study of interaction of various biomolecules with pristine zero-valent noble metal nanoparticles, namely, AgNPs, by using the UnitedAtom multiscale approach. A set of blood plasma and dietary proteins for which the interaction with AgNPs was described experimentally were examined computationally to evaluate the performance of the UnitedAtom method. A set of interfacial descriptors (log P(NM), adsorption affinities, and adsorption affinity ranking), which can characterize the relative hydrophobicity/hydrophilicity/lipophilicity of the nanosized silver and its ability to form bio(eco)corona, was evaluated for future use in nano-QSAR/QSPR studies.
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spelling pubmed-88598252022-02-22 Multiscale Modeling of Bio-Nano Interactions of Zero-Valent Silver Nanoparticles Subbotina, Julia Lobaskin, Vladimir J Phys Chem B [Image: see text] Understanding the specifics of interaction between the protein and nanomaterial is crucial for designing efficient, safe, and selective nanoplatforms, such as biosensor or nanocarrier systems. Routing experimental screening for the most suitable complementary pair of biomolecule and nanomaterial used in such nanoplatforms might be a resource-intensive task. While a range of computational tools are available for prescreening libraries of proteins for their interactions with small molecular ligands, choices for high-throughput screening of protein libraries for binding affinities to new and existing nanomaterials are very limited. In the current work, we present the results of the systematic computational study of interaction of various biomolecules with pristine zero-valent noble metal nanoparticles, namely, AgNPs, by using the UnitedAtom multiscale approach. A set of blood plasma and dietary proteins for which the interaction with AgNPs was described experimentally were examined computationally to evaluate the performance of the UnitedAtom method. A set of interfacial descriptors (log P(NM), adsorption affinities, and adsorption affinity ranking), which can characterize the relative hydrophobicity/hydrophilicity/lipophilicity of the nanosized silver and its ability to form bio(eco)corona, was evaluated for future use in nano-QSAR/QSPR studies. American Chemical Society 2022-02-08 2022-02-17 /pmc/articles/PMC8859825/ /pubmed/35132861 http://dx.doi.org/10.1021/acs.jpcb.1c09525 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Subbotina, Julia
Lobaskin, Vladimir
Multiscale Modeling of Bio-Nano Interactions of Zero-Valent Silver Nanoparticles
title Multiscale Modeling of Bio-Nano Interactions of Zero-Valent Silver Nanoparticles
title_full Multiscale Modeling of Bio-Nano Interactions of Zero-Valent Silver Nanoparticles
title_fullStr Multiscale Modeling of Bio-Nano Interactions of Zero-Valent Silver Nanoparticles
title_full_unstemmed Multiscale Modeling of Bio-Nano Interactions of Zero-Valent Silver Nanoparticles
title_short Multiscale Modeling of Bio-Nano Interactions of Zero-Valent Silver Nanoparticles
title_sort multiscale modeling of bio-nano interactions of zero-valent silver nanoparticles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8859825/
https://www.ncbi.nlm.nih.gov/pubmed/35132861
http://dx.doi.org/10.1021/acs.jpcb.1c09525
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