Application of quasi-SMILES to the model of gold-nanoparticles uptake in A549 cells

Alla P Toropova; Andrey A Toropov; Danuta Leszczynska; Jerzy Leszczynski

doi:10.1016/j.compbiomed.2021.104720

Application of quasi-SMILES to the model of gold-nanoparticles uptake in A549 cells

Comput Biol Med. 2021 Sep:136:104720. doi: 10.1016/j.compbiomed.2021.104720. Epub 2021 Aug 2.

Authors

Alla P Toropova¹, Andrey A Toropov², Danuta Leszczynska³, Jerzy Leszczynski⁴

Affiliations

¹ Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156, Milano, Italy. Electronic address: alla.toropova@marionegri.it.
² Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, Istituto di Ricerche Farmacologiche Mario Negri IRCCS, Via Mario Negri 2, 20156, Milano, Italy.
³ Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch Street, Jackson, MS, 39217-0510, USA.
⁴ Interdisciplinary Nanotoxicity Center, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, 1325 Lynch Street, Jackson, MS, 39217, USA.

PMID: 34364261
DOI: 10.1016/j.compbiomed.2021.104720

Abstract

Cell death is critical to human health and is associated with a variety of medical conditions. Therefore, new controllers of cell death are needed for the treatment of diverse diseases. In particular, nanoparticles (NP) are now regularly used in various applications, including a variety of products and medicines. Gold nanoparticles (GNPs) are widely used in the medical field against A549 lung carcinoma cells. The present study is devoted to developing computational models of the cellular uptake potentials by A549 cells of gold nanoparticles (GNPs) under various conditions. Simplified molecular input-line entry system (SMILES) is an efficient tool to represent the molecular structure by a sequence of symbols. Quasi-SMILES represents an extended version of SMILES where symbols to denote physicochemical and/or biochemical conditions are added. In other words, the quasi-SMILES represents a biochemical (medical) phenomenon related to the whole matter (not only molecular structure). We developed models for the cellular utpake potential of gold nanoparticles (GNPs) in A549 [10-11 g Au/Cell] under various conditions based on quasi-SMILES using the Monte Carlo method. The statistical quality of these models is quite good.

Keywords: A549 cell lines; CORAL software; Gold nanoparticle; Nano-QSAR; Validation.

Publication types

Research Support, Non-U.S. Gov't
Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

A549 Cells
Gold
Humans
Metal Nanoparticles*
Monte Carlo Method
Quantitative Structure-Activity Relationship*
Software

Substances

Gold