Abstract
Mutagenic potential of biphenyl-4-amines and multi-walled carbon nanotubes (MWCNTs) have been modeled by optimal descriptors. The optimal descriptors are calculated with the Monte Carlo method by means of the CORAL software (http://www.insilico.eu/coral). The optimal descriptor is a translator of eclectic data into prediction of various endpoints in general and into the prediction of the mutagenic potential (TA100) in particular. So-called, quasi-SMILES are suggested as representation of various circumstances which can influence the endpoint. The correlation weights of various circumstances are the basis of the approach. The statistical characteristics of models for the mutagenic potential (decimal logarithm of TA100) for the external invisible validation sets are the following (i) in the case of biphenyl-4- amines: n=7-11; r2=0.649±0.046; s=0.211±0.029; and (ii) in the case of MWCNTs: n=6, r2=0.804±0.107; s=0.048±0.01.
Keywords: MWCNT, mutagenicity TA100, monte carlo method, nano-descriptor, quasi-QSAR.
Mini-Reviews in Medicinal Chemistry
Title:Mutagenicity: QSAR - quasi-QSAR - nano-QSAR
Volume: 15 Issue: 8
Author(s): Alla P. Toropova and Andrey A. Toropov
Affiliation:
Keywords: MWCNT, mutagenicity TA100, monte carlo method, nano-descriptor, quasi-QSAR.
Abstract: Mutagenic potential of biphenyl-4-amines and multi-walled carbon nanotubes (MWCNTs) have been modeled by optimal descriptors. The optimal descriptors are calculated with the Monte Carlo method by means of the CORAL software (http://www.insilico.eu/coral). The optimal descriptor is a translator of eclectic data into prediction of various endpoints in general and into the prediction of the mutagenic potential (TA100) in particular. So-called, quasi-SMILES are suggested as representation of various circumstances which can influence the endpoint. The correlation weights of various circumstances are the basis of the approach. The statistical characteristics of models for the mutagenic potential (decimal logarithm of TA100) for the external invisible validation sets are the following (i) in the case of biphenyl-4- amines: n=7-11; r2=0.649±0.046; s=0.211±0.029; and (ii) in the case of MWCNTs: n=6, r2=0.804±0.107; s=0.048±0.01.
Export Options
About this article
Cite this article as:
Toropova P. Alla and Toropov A. Andrey, Mutagenicity: QSAR - quasi-QSAR - nano-QSAR, Mini-Reviews in Medicinal Chemistry 2015; 15 (8) . https://dx.doi.org/10.2174/1389557515666150219121652
DOI https://dx.doi.org/10.2174/1389557515666150219121652 |
Print ISSN 1389-5575 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5607 |
Call for Papers in Thematic Issues
Bioprospecting of Natural Products as Sources of New Multitarget Therapies
According to the Convention on Biological Diversity, bioprospecting is the exploration of biodiversity and indigenous knowledge to develop commercially valuable products for pharmaceutical and other applications. Bioprospecting involves searching for useful organic compounds in plants, fungi, marine organisms, and microorganisms. Natural products traditionally constituted the primary source of more than ...read more
Computational Frontiers in Medicinal Chemistry
The thematic issue "Computational Frontiers in Medicinal Chemistry" provides a robust platform for delving into state-of-the-art computational methodologies and technologies that significantly propel advancements in medicinal chemistry. This edition seeks to amalgamate top-tier reviews spotlighting the latest trends and breakthroughs in the fusion of computational approaches, including artificial intelligence (AI) ...read more
Mitochondria as a Therapeutic Target in Metabolic Disorders
Mitochondria are the primary site of adenosine triphosphate (ATP) production in mammalian cells. Moreover, these organelles are an important source of reactive oxygen and nitrogen species in virtually any nucleated cell type. The modulation of a myriad of cellular signaling pathways depends on the mitochondrial physiology. Mitochondrial dysfunction is observed ...read more
Natural Products and Dietary Supplements in Alleviation of Metabolic, Cardiovascular, and Neurological Disorders
Metabolic disorders like diabetes, obesity, inflammation, oxidative stress, cancer etc, cardiovascular disorders like angina, myocardial infarction, congestive heart failure etc as well as neurological disorders like Alzheimer?s, Parkinson?s, Epilepsy, Depression, etc are the global burden. They covered the major segment of the diseases and disorders from which the human community ...read more
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers