Understanding mechanism governing the inflammatory potential of metal oxide nanoparticles using periodic table-based descriptors: a nano-QSAR approach

Roy, Joyashree; Roy, Kunal

doi:10.1080/1062936x.2023.2227557

Cited by 1 publication

(1 citation statement)

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“…It is believed that small particles can enter the body through inhalation, ingestion, and skin penetration and have the potency to interact with macromolecules for a long period. Many studies have demonstrated that metal oxide nanoparticles (MeOx NPs) are toxic and tend to have adverse effects on living organisms and the environment [ 2 – 6 ]. The toxicity of NPs depends on various structural (intrinsic) [ 7 ] and extrinsic properties.…”

Section: Introductionmentioning

confidence: 99%

Exploring the relationships between physiochemical properties of nanoparticles and cell damage to combat cancer growth using simple periodic table-based descriptors

Roy,

Roy

2024

Beilstein J. Nanotechnol.

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A comprehensive knowledge of the physical and chemical properties of nanomaterials (NMs) is necessary to design them effectively for regulated use. Although NMs are utilized in therapeutics, their cytotoxicity has attracted great attention. Nanoscale quantitative structure–property relationship (nano-QSPR) models can help in understanding the relationship between NMs and the biological environment and provide new ways for modeling the structural properties and bio-toxic effects of NMs. The goal of the study is to construct fully validated property-based models to extract relevant features for estimating and influencing the zeta potential and obtaining the toxicity profile regarding cell damage in the treatment of cancer cells. To achieve this, QSPR modeling was first performed with 18 metal oxide (MeOx) NMs to measure their materials properties using periodic table-based descriptors. The features obtained were later applied for zeta potential calculation (imputation for sparse data) for MeOx NMs that lack such information. To further clarify the influence of the zeta potential on cell damage, a QSPR model was developed with 132 MeOx NMs to understand the possible mechanisms of cell damage. The results showed that zeta potential, along with seven other descriptors, had the potential to influence oxidative damage through free radical accumulation, which could lead to changes in the survival rate of cancerous cells. The developed QSPR and quantitative structure–activity relationship models also give hints regarding safer design and toxicity assessment of MeOx NMs.

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Section: Introductionmentioning

confidence: 99%