Abstract
Tetranychus urticae Koch is an important pest affecting citrus, for which biological control has not yet been achieved; therefore, acaricides are commonly used instead. The goal of the work reported in this paper was to measure the efficacy of different new compounds —uracil derivatives— on this mite and conduct a quantitative structure-activity relationship (QSAR) study based on the results obtained, in order to set up a model capable of predicting the acaricidal activity of further new compounds. Some of the tested new products proved highly effective against T. urticae. Besides, topological indices were used as structural descriptors. The result was a topological model consisting of two discriminant functions for distinguishing between active and inactive compounds, and a predictive equation for the adult mortality percentage on the sixth day. This model was then sequentially applied to a large database of compounds with unknown activity against the Tetranychus urticae plague. Finally, a preliminary toxicity study of the most effective novel compounds supports their non-toxicity, performing even better than commercial referents.
Keywords: Acaricide, citrus, LDA, MLR, QSAR, Tebufenpyrad, Tetranychus urticae, uracils.
Combinatorial Chemistry & High Throughput Screening
Title:Efficacy and Activity Prediction by Molecular Topology of New Drugs Against the Tetranychus urticae Plague
Volume: 16 Issue: 6
Author(s): Salvador Mérida, Santos Fustero, Vincent M. Villar, María Gálvez, Raquel Román and José M. Amigó
Affiliation:
Keywords: Acaricide, citrus, LDA, MLR, QSAR, Tebufenpyrad, Tetranychus urticae, uracils.
Abstract: Tetranychus urticae Koch is an important pest affecting citrus, for which biological control has not yet been achieved; therefore, acaricides are commonly used instead. The goal of the work reported in this paper was to measure the efficacy of different new compounds —uracil derivatives— on this mite and conduct a quantitative structure-activity relationship (QSAR) study based on the results obtained, in order to set up a model capable of predicting the acaricidal activity of further new compounds. Some of the tested new products proved highly effective against T. urticae. Besides, topological indices were used as structural descriptors. The result was a topological model consisting of two discriminant functions for distinguishing between active and inactive compounds, and a predictive equation for the adult mortality percentage on the sixth day. This model was then sequentially applied to a large database of compounds with unknown activity against the Tetranychus urticae plague. Finally, a preliminary toxicity study of the most effective novel compounds supports their non-toxicity, performing even better than commercial referents.
Export Options
About this article
Cite this article as:
Mérida Salvador, Fustero Santos, M. Villar Vincent, Gálvez María, Román Raquel and M. Amigó José, Efficacy and Activity Prediction by Molecular Topology of New Drugs Against the Tetranychus urticae Plague, Combinatorial Chemistry & High Throughput Screening 2013; 16 (6) . https://dx.doi.org/10.2174/1386207311316060008
DOI https://dx.doi.org/10.2174/1386207311316060008 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
Call for Papers in Thematic Issues
Artificial Intelligence Methods for Biomedical, Biochemical and Bioinformatics Problems
Recently, a large number of technologies based on artificial intelligence have been developed and applied to solve a diverse range of problems in the areas of biomedical, biochemical and bioinformatics problems. By utilizing powerful computing resources and massive amounts of data, methods based on artificial intelligence can significantly improve the ...read more
Eco-friendly Agents for Biological Control of Pathogenic Diseases
The discovery of an alternative biological approach to disease management includes work on medicinal products derived from natural sources as a starting point for the development of eco-friendly agents for these diseases and the injuries they cause, as well as reducing human contact with hazardous chemicals and their residues. We ...read more
Emerging trends in diseases mechanisms, noble drug targets and therapeutic strategies: focus on immunological and inflammatory disorders
Recently infectious and inflammatory diseases have been a key concern worldwide due to tremendous morbidity and mortality world Wide. Recent, nCOVID-9 pandemic is a good example for the emerging infectious disease outbreak. The world is facing many emerging and re-emerging diseases out breaks at present however, there is huge lack ...read more
Exploring Spectral Graph Theory in Combinatorial Chemistry
Scope of the Thematic Issue: Combinatorial chemistry involves the synthesis and analysis of a large number of diverse compounds simultaneously. Traditional methods rely on brute force experimentation, which can be time-consuming and resource-intensive. Spectral Graph Theory, a branch of mathematics dealing with the properties of graphs in relation to the ...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
Related Articles
-
Medicinal Properties of the Jamaican Pepper Plant Pimenta dioica and Allspice
Current Drug Targets Protein Bioinformatics Applied to Virology
Current Protein & Peptide Science Novel Promising Therapeutic Agents in Multiple Sclerosis
Recent Patents on Inflammation & Allergy Drug Discovery Monoclonal Antibody “Gold Rush”
Current Medicinal Chemistry Immune Cells Act as Promising Targets for the Treatment of Bone Metastasis
Recent Patents on Anti-Cancer Drug Discovery Denosumab: The Era of Targeted Therapies in Bone Metastatic Diseases
Current Cancer Drug Targets Implications of VIP and PACAP in Parkinson’s Disease: What do we Know So Far?
Current Medicinal Chemistry Impact of Diabetes in Blood-Testis and Blood-Brain Barriers: Resemblances and Differences
Current Diabetes Reviews Novelty in Inflammation and Immunomodulation in Migraine
Current Pharmaceutical Design Medical Treatment of Overactive Bladder: An Overview
Current Clinical Pharmacology Methodological Aspects of Erythrocyte Aggregation
Recent Patents on Anti-Cancer Drug Discovery Cyclooxygenase-2 Expression, Prostacyclin Production and Endothelial Protection of High-density Lipoprotein
Cardiovascular & Hematological Disorders-Drug Targets Small Peptide Radiopharmaceuticals in the Imaging of Acute Thrombus
Current Pharmaceutical Design Tumor Markers: The Potential of “Omics” Approach
Current Molecular Medicine Molecular Mechanisms of Complement System Proteins and Matrix Metalloproteinases in the Pathogenesis of Age-Related Macular Degeneration
Current Molecular Medicine The Potential and Limitations of p38MAPK as a Drug Target for the Treatment of Hematological Malignancies
Current Drug Targets Urinary Albumin to Creatinine Ratio as Potential Biomarker for Cerebral Microvascular Disease
Current Neurovascular Research Recent Advances in the Development of Antidepressants Targeting the Purinergic P2X7 Receptor
Current Medicinal Chemistry A Role for Glucocorticoids in Thymic Involution?
Current Immunology Reviews (Discontinued) Use of Transgenic Mice as Models for Prostate Cancer Chemoprevention
Current Molecular Medicine