Abstract
Acridinone derivatives as imidazoacridinones and triazoloacridinones are the new potent antitumor agents characterized by different mechanisms of action related to their ability to interact with DNA. The analysis undertaken in this study involves searching of QSAR (Quantitative Structure-Activity Relationship) and QSRR (Quantitative Structure- Retention Relationship) models, which would allow to predict the biological activity of acridinones expressed as the ability to stabilize the secondary structure of DNA (ΔT), based on their structural parameters and chromatographic retention data. For this purpose, 20 acridinone derivatives were subjected to chromatographic analyses and molecular modeling, followed by statistical analyses using multiple linear regression method (MLR). As a novelty aspect, except for RP-HPLC approach, hydrophilic interaction chromatography (HILIC) columns were tested. As a result of performed analysis, appropriate QSAR and QSRR models were obtained, and each model was analyzed in terms of prediction of acridinones’ ability to interact with DNA. Derived QSAR and QSRR models were characterized as one, with good prediction performance. Conclusively, the proposed connected QSAR and QSRR strategies allow to predict in silico the ability of acridinones to interact with DNA without the necessity of performing any biological experiments under in vitro and in vivo conditions.
Keywords: Acridinones, antitumor activity, physicochemical binding to DNA, QSAR (Quantitative Structure-Activity Relationship), QSRR (Quantitative Structure-Retention Relationship).
Combinatorial Chemistry & High Throughput Screening
Title:The Application of Connected QSRR and QSAR Strategies to Predict the Physicochemical Interaction of Acridinone Derivatives with DNA
Volume: 17 Issue: 10
Author(s): Paulina Szatkowska-Wandas, Marcin Koba, Agata Kuchcicka, Sylwia Kurek, Emilia Daghir-Wojtkowiak and Tomasz Baczek
Affiliation:
Keywords: Acridinones, antitumor activity, physicochemical binding to DNA, QSAR (Quantitative Structure-Activity Relationship), QSRR (Quantitative Structure-Retention Relationship).
Abstract: Acridinone derivatives as imidazoacridinones and triazoloacridinones are the new potent antitumor agents characterized by different mechanisms of action related to their ability to interact with DNA. The analysis undertaken in this study involves searching of QSAR (Quantitative Structure-Activity Relationship) and QSRR (Quantitative Structure- Retention Relationship) models, which would allow to predict the biological activity of acridinones expressed as the ability to stabilize the secondary structure of DNA (ΔT), based on their structural parameters and chromatographic retention data. For this purpose, 20 acridinone derivatives were subjected to chromatographic analyses and molecular modeling, followed by statistical analyses using multiple linear regression method (MLR). As a novelty aspect, except for RP-HPLC approach, hydrophilic interaction chromatography (HILIC) columns were tested. As a result of performed analysis, appropriate QSAR and QSRR models were obtained, and each model was analyzed in terms of prediction of acridinones’ ability to interact with DNA. Derived QSAR and QSRR models were characterized as one, with good prediction performance. Conclusively, the proposed connected QSAR and QSRR strategies allow to predict in silico the ability of acridinones to interact with DNA without the necessity of performing any biological experiments under in vitro and in vivo conditions.
Export Options
About this article
Cite this article as:
Szatkowska-Wandas Paulina, Koba Marcin, Kuchcicka Agata, Kurek Sylwia, Daghir-Wojtkowiak Emilia and Baczek Tomasz, The Application of Connected QSRR and QSAR Strategies to Predict the Physicochemical Interaction of Acridinone Derivatives with DNA, Combinatorial Chemistry & High Throughput Screening 2014; 17 (10) . https://dx.doi.org/10.2174/1386207317666141112120743
DOI https://dx.doi.org/10.2174/1386207317666141112120743 |
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
-
Lactose and Casein Cause Changes on Biomarkers of Oxidative Damage
and Dysbiosis in an Experimental Model of Multiple Sclerosis
CNS & Neurological Disorders - Drug Targets Global Genomic Approaches to the Study of Human Gene Function
Current Genomics Evidence for the Involvement of Resistin in Inflammation and Cardiovascular Disease
Current Diabetes Reviews Role of Human and Mouse HspB1 in Metastasis
Current Molecular Medicine Inhibition of Hedgehog/Gli Signaling by Botanicals: A Review of Compounds with Potential Hedgehog Pathway Inhibitory Activities
Current Cancer Drug Targets Polymeric Nanocarriers and Nanoreactors: A Survey of Possible Therapeutic Applications
Current Pharmaceutical Design Successful Structure-Based Design of Recent p38 MAP Kinase Inhibitors
Current Topics in Medicinal Chemistry Mast Cells and Basophils: Trojan Horses of Conventional Lin- Stem/Progenitor Cell Isolates
Current Pharmaceutical Design Review of Medicinal Plants Common to Traditional Chinese and Indian Medicines with Relevance to Non-Communicable Diseases
Current Traditional Medicine Significance of Various Experimental Models and Assay Techniques in Cancer Diagnosis
Mini-Reviews in Medicinal Chemistry In Silico Design, Synthesis and Bioactivity of N-(2, 4-Dinitrophenyl)-3-oxo- 3-phenyl-N-(aryl) Phenyl Propanamide Derivatives as Breast Cancer Inhibitors
Current Computer-Aided Drug Design Interferon Therapy in Lung Cancer: Current Perspectives
Current Cancer Therapy Reviews Mouse Models of Autoimmune Uveitis
Current Pharmaceutical Design Significance of P2X7 Receptor Variants to Human Health and Disease
Recent Patents on DNA & Gene Sequences Functional Evaluation of Neural Stem Cell Differentiation by Single Cell Calcium Imaging
Current Stem Cell Research & Therapy The Safety of the Temozolomide in Patients with Malignant Glioma
Current Drug Safety Hedgehog Signaling and Urological Cancers
Current Drug Targets Potential Use of Food Protein-Derived Peptides in the Treatment of Inflammatory Diseases
Protein & Peptide Letters Transcription Factors in Asthma: Are Transcription Factors a New Target for Asthma Therapy?
Current Drug Targets Nanotechnologies for Anti-Inflammatory RNAi-Based Gene Silencing Strategies
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry