Nano-QSAR modeling for predicting the cytotoxicity of metal oxide nanoparticles using novel descriptors

RSC Advances ◽  
2016 ◽  
Vol 6 (31) ◽  
pp. 25766-25775 ◽  
Author(s):  
Yong Pan ◽  
Ting Li ◽  
Jie Cheng ◽  
Donatello Telesca ◽  
Jeffrey I. Zink ◽  
...  

Computational approaches have evolved as efficient alternatives to understand the adverse effects of nanoparticles on human health and the environment.

Author(s):  
Victor E Kuz'min ◽  
Liudmila N Ognichenko ◽  
Natalia Sizochenko ◽  
Valery A. Chapkin ◽  
Sergii I. Stelmakh ◽  
...  

A poor applicability of classic 2D descriptors for representation of metal oxide nanoparticles is briefly discussed. The combination of 1D descriptors with previously calculated size-dependent descriptors is utilized to represent the structural features of nanoparticles in QSAR modeling. For this purpose, descriptors based on the fundamental characteristics of atoms (nuclear charge, oxidation level, electronegativity, ionic radius, ionic refraction etc.) were combined with those derived from structural formula (doublets –A2, AB, …; triplets – A3, A2B, ABC, … etc.) and “liquid drop model” derived size-dependent parameters. Nano-QSAR models are developed for cytotoxicity of metal oxide nanoparticles against E. coli and HaCaT cells. Two developed nano-QSAR models are discussed in terms of cluster analysis.


Author(s):  
Victor E Kuz'min ◽  
Liudmila N Ognichenko ◽  
Natalia Sizochenko ◽  
Valery A. Chapkin ◽  
Sergii I. Stelmakh ◽  
...  

A poor applicability of classic 2D descriptors for representation of metal oxide nanoparticles is briefly discussed. The combination of 1D descriptors with previously calculated size-dependent descriptors is utilized to represent the structural features of nanoparticles in QSAR modeling. For this purpose, descriptors based on the fundamental characteristics of atoms (nuclear charge, oxidation level, electronegativity, ionic radius, ionic refraction etc.) were combined with those derived from structural formula (doublets –A2, AB, …; triplets – A3, A2B, ABC, … etc.) and “liquid drop model” derived size-dependent parameters. Nano-QSAR models are developed for cytotoxicity of metal oxide nanoparticles against E. coli and HaCaT cells. Two developed nano-QSAR models are discussed in terms of cluster analysis.


2010 ◽  
Vol 61 (1) ◽  
pp. 127-133 ◽  
Author(s):  
Chih-ping Tso ◽  
Cheng-min Zhung ◽  
Yang-hsin Shih ◽  
Young-Ming Tseng ◽  
Shian-chee Wu ◽  
...  

The application of nanoparticles in the processes of making commercial products has increased in recent years due to their unique physical and chemical properties. With increasing amount of commercial nanoparticles released into nature, their fate and effects on the ecosystem and human health are of growing concern. This study investigated the stability and morphology of three metal oxide nanoparticles in aqueous solutions. The commercially available nanoparticles, TiO2, ZnO, SiO2, aggregated quickly into micrometer-size particles in aqueous solutions, which may not threaten human health. Their changes in morphology and characteristics were further examined by dynamic light scattering (DLS) method and transmission electron microscopy (TEM). Among the several dispersion approaches, ultrasonication was found to be the most effective for disaggregating nanoparticles in water. For these three selected nanoparticles, ZnO could not remain stable in suspensions, presumably due to the dissolution of particles to form high concentration of ions, resulting in enhanced aggregation of particles. In addition, the existence of dissolved organic matters stabilized nanoparticles in lake water and wastewater for several hours in spite of the high concentration of cations in these real-water samples. The fate of metal oxide nanoparticles in natural water bodies would be determined by the type and concentration of cations and organic matters. Results obtained in this study revealed that the stability of nanoparticles changed under different aqueous conditions and so did their fate in the environment.


Author(s):  
Sagadevan Suresh ◽  
Selvaraj Vennila ◽  
J. Anita Lett ◽  
Is Fatimah ◽  
Faruq Mohammad ◽  
...  

2021 ◽  
Vol 23 (8) ◽  
Author(s):  
Eliecer Peláez Sifonte ◽  
Fidel Antonio Castro-Smirnov ◽  
Argenis Adrian Soutelo Jimenez ◽  
Héctor Raúl González Diez ◽  
Fernando Guzmán Martínez

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