Abstract
Polycyclic Aromatic Hydrocarbons (PAHs) have been the focus of great attention for a long time owing to their impact on public health and the environment. In this article we overview various QSAR studies on PAHs and some derivatives, that have been developed during the last decade by different authors. Several properties of broad interest are analyzed, such as carcinogenesis, mutagenicity, biocatalytic oxidation, phototoxicity, dermal penetration, biodegradation, and others. The molecular descriptors types and modeling techniques used are briefly commented.
Keywords: QSAR theory, Polycyclic aromatic hydrocarbons, Molecular descriptors, Multivariable linear regression, Cross validation.
Current Organic Chemistry
Title:QSAR Applications on Polycyclic Aromatic Hydrocarbons and Some Derivatives
Volume: 17 Issue: 23
Author(s): Matías F. Andrada, Pablo R. Duchowicz and Eduardo A. Castro
Affiliation:
Keywords: QSAR theory, Polycyclic aromatic hydrocarbons, Molecular descriptors, Multivariable linear regression, Cross validation.
Abstract: Polycyclic Aromatic Hydrocarbons (PAHs) have been the focus of great attention for a long time owing to their impact on public health and the environment. In this article we overview various QSAR studies on PAHs and some derivatives, that have been developed during the last decade by different authors. Several properties of broad interest are analyzed, such as carcinogenesis, mutagenicity, biocatalytic oxidation, phototoxicity, dermal penetration, biodegradation, and others. The molecular descriptors types and modeling techniques used are briefly commented.
Export Options
About this article
Cite this article as:
Andrada Matías F., Duchowicz R. Pablo and Castro A. Eduardo, QSAR Applications on Polycyclic Aromatic Hydrocarbons and Some Derivatives, Current Organic Chemistry 2013; 17 (23) . https://dx.doi.org/10.2174/13852728113179990131
DOI https://dx.doi.org/10.2174/13852728113179990131 |
Print ISSN 1385-2728 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5348 |
Call for Papers in Thematic Issues
Advances of Heterocyclic Chemistry with Pesticide Activity
Global food safety and security will continue to be a global concern for the next 50 years and beyond. Plant diseases have had a significant impact on food safety and security throughout the entire food chain, from primary production to consumption. While conventional chemical pesticides have been traditionally used for ...read more
Calculation design of covalent/metal organic framework based catalysts
This research area combines theoretical computation and screening with machine learning for the design of covalent/metal organic framework-based catalysts, bridging the disciplines of organic chemistry, physical chemistry, computational chemistry, materials science, and machine learning. It covers several critical aspects: designing and synthesizing organic catalysts for improved performance, applying computational methods ...read more
Carbohydrates conversion in biofuels and bioproducts
Biomass pretreatment, hydrolysis, and saccharification of carbohydrates, and sugars bioconversion in biofuels and bioproducts within a biorefinery framework. Carbohydrates derived from woody biomass, agricultural wastes, algae, sewage sludge, or any other lignocellulosic feedstock are included in this issue. Simulation, techno-economic analysis, and life cycle analysis of a biorefinery process are ...read more
Catalytic C-H bond activation as a tool for functionalization of heterocycles
The major topic is the functionalization of heterocycles through catalyzed C-H bond activation. The strategies based on C-H activation not only provide straightforward formation of C-C or C-X bonds but, more importantly, allow for the avoidance of pre-functionalization of one or two of the cross-coupling partners. The beneficial impact of ...read more
Related Journals
- 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
- Announcements
Related Articles
-
The Vitamin D Neuroendocrine System as a Target for Novel Neurotropic Drugs
CNS & Neurological Disorders - Drug Targets Programmed Cell Death after Intracerebral Hemorrhage
Current Neuropharmacology <i>In-silico</i> Discovery of Fungal Metabolites Bergenin, Quercitrin and Dihydroartemisinin as Potential Inhibitors against Main Protease of SARSCoV- 2
Coronaviruses Understanding Mouse Skin Carcinogenesis through Transgenic Approaches
Current Genomics Assessment of Functional and Biological Compatibility of Antenna in a Head-Mountable DBS Device Using a Rat Model
Neuroscience and Biomedical Engineering (Discontinued) Graphical Abstracts
Letters in Drug Design & Discovery Discovery of N-Phenyl-4-(1H-pyrrol-3-yl)pyrimidin-2-amine Derivatives as Potent Mnk2 Inhibitors: Design, Synthesis, SAR Analysis, and Evaluation of in vitro Anti-leukaemic Activity
Medicinal Chemistry Multiple Allosteric Pockets of HCV NS5B Polymerase and its Inhibitors: A Structure Based Insight
Current Bioactive Compounds Melatonin Could Be Beneficial in SARS-CoV-2 Therapy
The Natural Products Journal Practical Method for Parallel Synthesis of Diversely Substituted 1- henylpiperazines
Letters in Organic Chemistry Bioactive Compounds Containing Benzoxadiazole, Benzothiadiazole, Benzotriazole
Current Bioactive Compounds Perspectives for Novel Mixed Diruthenium-Organic Drugs as Metallopharmaceuticals in Cancer Therapy
Anti-Cancer Agents in Medicinal Chemistry Bioactive Secondary Metabolites from a Thai Collection of Soil and Marine-Derived Fungi of the Genera Neosartorya and Aspergillus
Current Drug Delivery Structural Biology Insight for the Design of Sub-type Selective Aurora Kinase Inhibitors
Current Cancer Drug Targets Docking and PLS Studies on a Set of Thiophenes RNA Polymerase Inhibitors Against Staphylococcus aureus
Current Topics in Medicinal Chemistry Sepsis, Coagulation and Anticoagulants
Endocrine, Metabolic & Immune Disorders - Drug Targets HIV Entry Inhibitors Targeting gp41: From Polypeptides to Small-Molecule Compounds
Current Pharmaceutical Design Conformational Changes of the Protein Domains Upon Binding with Carbon Nanotubes Studied by Molecular Dynamics Simulations
Current Physical Chemistry The Influence of Wuzhi Capsule on the Pharmacokinetics of Cyclophosphamide
Recent Patents on Anti-Cancer Drug Discovery Computational Modeling of Aldose Reductase Inhibitory Activity of Flavonoids Derivatives for Diabetic Complications Treatment
Letters in Drug Design & Discovery