ArticleInternational journal of molecular sciences2011
Alert-QSAR. Implications for electrophilic theory of chemical carcinogenesis.
Article in International journal of molecular sciences, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed, 35 citations in OpenAlex.
- FLiP-Z by Zimeck: A Python-Based Machine-Learning Tool for Predicting Fungicide-Likeness of Organic Molecules.International journal of molecular sciences · 2026Article
- Searching glycolate oxidase inhibitors based on QSAR, molecular docking, and molecular dynamic simulation approaches.Scientific reports · 2022Article
- In Silico Antiprotozoal Evaluation of 1,4-Naphthoquinone Derivatives against Chagas and Leishmaniasis Diseases Using QSAR, Molecular Docking, and ADME Approaches.Pharmaceuticals (Basel, Switzerland) · 2022Article
- Article
- Acrolein but not its metabolite, 3-Hydroxypropylmercapturic acid (3HPMA), activates vascular transient receptor potential Ankyrin-1 (TRPA1): Physiological to toxicological implications.Toxicology and applied pharmacology · 2021Article
- In Silico Screening of the DrugBank Database to Search for Possible Drugs against SARS-CoV-2.Molecules (Basel, Switzerland) · 2021Article
- Iron Release Profile of Silica-Modified Zero-Valent Iron NPs and Their Implication in Cancer Therapy.International journal of molecular sciences · 2019Article
- A Combined Pharmacophore Modeling, 3D QSAR and Virtual Screening Studies on Imidazopyridines as B-Raf Inhibitors.International journal of molecular sciences · 2015Article
- Experimental and theoretical study of o-substituent effect on the fluorescence of 8-hydroxyquinoline.International journal of molecular sciences · 2015Article
- Pattern recognition techniques applied to the study of leishmanial glyceraldehyde-3-phosphate dehydrogenase inhibition.International journal of molecular sciences · 2014Article
- Design, synthesis, antifungal activities and 3D-QSAR of new N,N'-diacylhydrazines containing 2,4-dichlorophenoxy moiety.International journal of molecular sciences · 2013Article
- Relationships between base-catalyzed hydrolysis rates or glutathione reactivity for acrylates and methacrylates and their NMR spectra or heat of formation.International journal of molecular sciences · 2012Article
- Mechanisms of action of (meth)acrylates in hemolytic activity, in vivo toxicity and dipalmitoylphosphatidylcholine (DPPC) liposomes determined using NMR spectroscopy.International journal of molecular sciences · 2012Article
- Introducing catastrophe-QSAR. Application on modeling molecular mechanisms of pyridinone derivative-type HIV non-nucleoside reverse transcriptase inhibitors.International journal of molecular sciences · 2011Article
Corrections and comments
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Authors and funding
4 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Given the modeling and predictive abilities of quantitative structure activity relationships (QSARs) for genotoxic carcinogens or mutagens that directly affect DNA, the present research investigates structural alert (SA) intermediate-predicted correlations A(SA) of electrophilic molecular structures with observed carcinogenic potencies in rats (observed activity, A = Log[1/TD(50)], i.e., [Formula: see text]). The present method includes calculation of the recently developed residual correlation of the structural alert models, i.e., [Formula: see text]. We propose a specific electrophilic ligand-receptor mechanism that combines electronegativity with chemical hardness-associated frontier principles, equality of ligand-reagent electronegativities and ligand maximum chemical hardness for highly diverse toxic molecules against specific receptors in rats. The observed carcinogenic activity is influenced by the induced SA-mutagenic intermediate effect, alongside Hansch indices such as hydrophobicity (LogP), polarizability (POL) and total energy (Etot), which account for molecular membrane diffusion, ionic deformation, and stericity, respectively. A possible QSAR mechanistic interpretation of mutagenicity as the first step in genotoxic carcinogenesis development is discussed using the structural alert chemoinformation and in full accordance with the Organization for Economic Co-operation and Development QSAR guidance principles.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.