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Title: Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models

Abstract

Carbon nanotubes have become widely used in a variety of applications including biosensors and drug carriers. Therefore, the issue of carbon nanotube toxicity is increasingly an area of focus and concern. While previous studies have focused on the gross mechanisms of action relating to nanomaterials interacting with biological entities, this study proposes detailed mechanisms of action, relating to nanotoxicity, for a series of decorated (functionalized) carbon nanotube complexes based on previously reported QSAR models. Possible mechanisms of nanotoxicity for six endpoints (bovine serum albumin, carbonic anhydrase, chymotrypsin, hemoglobin along with cell viability and nitrogen oxide production) have been extracted from the corresponding optimized QSAR models. The molecular features relevant to each of the endpoint respective mechanism of action for the decorated nanotubes are also discussed. Based on the molecular information contained within the optimal QSAR models for each nanotoxicity endpoint, either the decorator attached to the nanotube is directly responsible for the expression of a particular activity, irrespective of the decorator's 3D-geometry and independent of the nanotube, or those decorators having structures that place the functional groups of the decorators as far as possible from the nanotube surface most strongly influence the biological activity. These molecular descriptors are further usedmore » to hypothesize specific interactions involved in the expression of each of the six biological endpoints. - Highlights: • Proposed toxicity mechanism of action for decorated nanotubes complexes • Discussion of the key molecular features for each endpoint's mechanism of action • Unique mechanisms of action for each of the six biological systems • Hypothesized mechanisms of action based on QSAR/QNAR predictive models.« less

Authors:
 [1];  [2];  [3];  [2];  [4];  [5];  [4];  [4];  [6]
  1. exeResearch, LLC, 32 University Drive, East Lansing, MI 48823 (United States)
  2. (United States)
  3. The Chem21 Group, Inc., 1780 Wilson Drive, Lake Forest, IL 60045 (United States)
  4. Graduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan University, No. 1 Sec. 4, Roosevelt Road, Taipei 106, Taiwan (China)
  5. Department of Computer Science and Information Engineering, National Taiwan University, No. 1 Sec. 4, Roosevelt Road, Taipei 106, Taiwan (China)
  6. (China)
Publication Date:
OSTI Identifier:
22687766
Resource Type:
Journal Article
Journal Name:
Toxicology and Applied Pharmacology
Additional Journal Information:
Journal Volume: 288; Journal Issue: 1; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0041-008X
Country of Publication:
United States
Language:
English
Subject:
60 APPLIED LIFE SCIENCES; AIDS VIRUS; ALBUMINS; ALGORITHMS; AROMATICS; CARBON NANOTUBES; CARBONIC ANHYDRASE; CATTLE; CHYMOTRYPSIN; HEMOGLOBIN; NITROGEN OXIDES; NMR IMAGING; REFRACTIVE INDEX; STRUCTURE-ACTIVITY RELATIONSHIPS; SURFACE AREA; TOXICITY; VAN DER WAALS FORCES

Citation Formats

Esposito, Emilio Xavier, E-mail: emilio@exeResearch.com, The Chem21 Group, Inc., 1780 Wilson Drive, Lake Forest, IL 60045, Hopfinger, Anton J., E-mail: hopfingr@gmail.com, College of Pharmacy MSC09 5360, 1 University of New Mexico, Albuquerque, NM, 87131, Shao, Chi-Yu, Su, Bo-Han, Chen, Sing-Zuo, Tseng, Yufeng Jane, E-mail: yjtseng@csie.ntu.edu.tw, and Department of Computer Science and Information Engineering, National Taiwan University, No. 1 Sec. 4, Roosevelt Road, Taipei 106, Taiwan. Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models. United States: N. p., 2015. Web. doi:10.1016/J.TAAP.2015.07.008.
Esposito, Emilio Xavier, E-mail: emilio@exeResearch.com, The Chem21 Group, Inc., 1780 Wilson Drive, Lake Forest, IL 60045, Hopfinger, Anton J., E-mail: hopfingr@gmail.com, College of Pharmacy MSC09 5360, 1 University of New Mexico, Albuquerque, NM, 87131, Shao, Chi-Yu, Su, Bo-Han, Chen, Sing-Zuo, Tseng, Yufeng Jane, E-mail: yjtseng@csie.ntu.edu.tw, & Department of Computer Science and Information Engineering, National Taiwan University, No. 1 Sec. 4, Roosevelt Road, Taipei 106, Taiwan. Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models. United States. doi:10.1016/J.TAAP.2015.07.008.
Esposito, Emilio Xavier, E-mail: emilio@exeResearch.com, The Chem21 Group, Inc., 1780 Wilson Drive, Lake Forest, IL 60045, Hopfinger, Anton J., E-mail: hopfingr@gmail.com, College of Pharmacy MSC09 5360, 1 University of New Mexico, Albuquerque, NM, 87131, Shao, Chi-Yu, Su, Bo-Han, Chen, Sing-Zuo, Tseng, Yufeng Jane, E-mail: yjtseng@csie.ntu.edu.tw, and Department of Computer Science and Information Engineering, National Taiwan University, No. 1 Sec. 4, Roosevelt Road, Taipei 106, Taiwan. Thu . "Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models". United States. doi:10.1016/J.TAAP.2015.07.008.
@article{osti_22687766,
title = {Exploring possible mechanisms of action for the nanotoxicity and protein binding of decorated nanotubes: interpretation of physicochemical properties from optimal QSAR models},
author = {Esposito, Emilio Xavier, E-mail: emilio@exeResearch.com and The Chem21 Group, Inc., 1780 Wilson Drive, Lake Forest, IL 60045 and Hopfinger, Anton J., E-mail: hopfingr@gmail.com and College of Pharmacy MSC09 5360, 1 University of New Mexico, Albuquerque, NM, 87131 and Shao, Chi-Yu and Su, Bo-Han and Chen, Sing-Zuo and Tseng, Yufeng Jane, E-mail: yjtseng@csie.ntu.edu.tw and Department of Computer Science and Information Engineering, National Taiwan University, No. 1 Sec. 4, Roosevelt Road, Taipei 106, Taiwan},
abstractNote = {Carbon nanotubes have become widely used in a variety of applications including biosensors and drug carriers. Therefore, the issue of carbon nanotube toxicity is increasingly an area of focus and concern. While previous studies have focused on the gross mechanisms of action relating to nanomaterials interacting with biological entities, this study proposes detailed mechanisms of action, relating to nanotoxicity, for a series of decorated (functionalized) carbon nanotube complexes based on previously reported QSAR models. Possible mechanisms of nanotoxicity for six endpoints (bovine serum albumin, carbonic anhydrase, chymotrypsin, hemoglobin along with cell viability and nitrogen oxide production) have been extracted from the corresponding optimized QSAR models. The molecular features relevant to each of the endpoint respective mechanism of action for the decorated nanotubes are also discussed. Based on the molecular information contained within the optimal QSAR models for each nanotoxicity endpoint, either the decorator attached to the nanotube is directly responsible for the expression of a particular activity, irrespective of the decorator's 3D-geometry and independent of the nanotube, or those decorators having structures that place the functional groups of the decorators as far as possible from the nanotube surface most strongly influence the biological activity. These molecular descriptors are further used to hypothesize specific interactions involved in the expression of each of the six biological endpoints. - Highlights: • Proposed toxicity mechanism of action for decorated nanotubes complexes • Discussion of the key molecular features for each endpoint's mechanism of action • Unique mechanisms of action for each of the six biological systems • Hypothesized mechanisms of action based on QSAR/QNAR predictive models.},
doi = {10.1016/J.TAAP.2015.07.008},
journal = {Toxicology and Applied Pharmacology},
issn = {0041-008X},
number = 1,
volume = 288,
place = {United States},
year = {2015},
month = {10}
}