Abstract
A set of one hundred and twenty two coumarin derivatives with TNF-α inhibitory activity was subjected to the two dimensional quantitative structure activity relationships (2D-QSAR) studies using MDS 3.0 drug designing module with Multiple Linear Regression (MLR), Principle Component Regression (PCR) and Partial Least Square Regression (PLS) analysis being carried out. Among these three methods, PCR-model has come out with significant result as compared to other models. The best PCR QSAR model (r2 = 0.8721, Fisher test value F = 40.67, Pred_r2 = 0.654) has acceptable statistical quality and predictive potential as indicated by the value of cross validated squared correlation coefficient (q2= 0.7123). From the build model it seems to be clear that SaaCHE-index, T_2_O_1, T_N_O_6 contributes positively while as SssCH2E-index descriptor negatively contributes to the biological activity. Thus this validated model brings important structural insight to aid the design of novel coumarins TNF- α inhibitor as anti-cancer agents.
Keywords: Coumarins, Cancer, TNF-α, Multiple Linear Regression (MLR), Principle Component Regression (PCR), Partial Least Square Regression (PLSR), QSAR, 1H NMR, Mass spectroscopical data, cancer, molecular anatomy, benzothiazole, aryl hydrocarbon receptor (AhR), melanoma, leismaniacidal, orthophosphoric acid
Letters in Drug Design & Discovery
Title: A QSAR Analysis of Coumarin Derivatives as TNF-α Inhibitor - A Rational Approach to Anticancer Drug Design
Volume: 8 Issue: 9
Author(s): Malleshappa N. Noolvi, Harun M. Patel and Tarandeep Kaur
Affiliation:
Keywords: Coumarins, Cancer, TNF-α, Multiple Linear Regression (MLR), Principle Component Regression (PCR), Partial Least Square Regression (PLSR), QSAR, 1H NMR, Mass spectroscopical data, cancer, molecular anatomy, benzothiazole, aryl hydrocarbon receptor (AhR), melanoma, leismaniacidal, orthophosphoric acid
Abstract: A set of one hundred and twenty two coumarin derivatives with TNF-α inhibitory activity was subjected to the two dimensional quantitative structure activity relationships (2D-QSAR) studies using MDS 3.0 drug designing module with Multiple Linear Regression (MLR), Principle Component Regression (PCR) and Partial Least Square Regression (PLS) analysis being carried out. Among these three methods, PCR-model has come out with significant result as compared to other models. The best PCR QSAR model (r2 = 0.8721, Fisher test value F = 40.67, Pred_r2 = 0.654) has acceptable statistical quality and predictive potential as indicated by the value of cross validated squared correlation coefficient (q2= 0.7123). From the build model it seems to be clear that SaaCHE-index, T_2_O_1, T_N_O_6 contributes positively while as SssCH2E-index descriptor negatively contributes to the biological activity. Thus this validated model brings important structural insight to aid the design of novel coumarins TNF- α inhibitor as anti-cancer agents.
Export Options
About this article
Cite this article as:
N. Noolvi Malleshappa, M. Patel Harun and Kaur Tarandeep, A QSAR Analysis of Coumarin Derivatives as TNF-α Inhibitor - A Rational Approach to Anticancer Drug Design, Letters in Drug Design & Discovery 2011; 8 (9) . https://dx.doi.org/10.2174/157018011797200768
DOI https://dx.doi.org/10.2174/157018011797200768 |
Print ISSN 1570-1808 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-628X |
- 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
-
Neurotransmitters and Chemokines Regulate Tumor Cell Migration: Potential for a New Pharmacological Approach to Inhibit Invasion and Metastasis Development
Current Pharmaceutical Design Cancer Invasion and Metastasis: Discovering New Targets For Diagnosis and Therapeutics
Current Signal Transduction Therapy Editorial [Hot Topic: TGF-β As Target in Oncology (Guest Editor: Karl-Hermann Schlingensiepen)]
Current Pharmaceutical Biotechnology Potential of Plant-Derived Natural Products in the Treatment of Leukemia and Lymphoma
Current Drug Targets <i>In Vivo</i> Evaluation of Inorganic Nanoparticle Complexes against CCL<sub>4</sub> Induced Hepatotoxicity
Current Drug Delivery CD44 - a New Cardiovascular Drug Target or Merely an Innocent Bystander?
Cardiovascular & Hematological Disorders-Drug Targets Sex Hormones and their Analogues in Neuroimmune Biology
Immunology, Endocrine & Metabolic Agents in Medicinal Chemistry (Discontinued) Development of Patents and Clinical Trials on Regenerative Therapy: Gene Therapy
Recent Patents on Regenerative Medicine Cancer Immunotherapy: The Role Regulatory T Cells Play and What Can be Done to Overcome their Inhibitory Effects
Current Molecular Medicine PET Tracers for Serotonin Receptors and Their Applications
Central Nervous System Agents in Medicinal Chemistry Potential Health Hazards for Cumulative Exposures to Phthalates and Ionizing Radiation in High-Risk Pediatric Population
Mini-Reviews in Medicinal Chemistry Extracellular Vesicles as Innovative Tools for Assessing Adverse Effects of Immunosuppressant Drugs
Current Medicinal Chemistry The Chemokine Receptor CXCR4 as a Therapeutic Target for Several Diseases
Mini-Reviews in Medicinal Chemistry Salicylanilide Ester Prodrugs as Potential Antimicrobial Agents - a Review
Current Pharmaceutical Design New Progress in Azole Compounds as Antimicrobial Agents
Mini-Reviews in Medicinal Chemistry Secretory Clusterin: A Promising Target for Chemoresistance of Hepatocellular Carcinoma
Mini-Reviews in Medicinal Chemistry Mechlorethamine based Drug Structures for Intervention of Central Nervous System Tumors
Central Nervous System Agents in Medicinal Chemistry Synergistic Effect of Combined HIV/HCV Immunogens: A Combined HIV-1/HCV Candidate Vaccine Induces a Higher Level of CD8+ T Cell-Immune Responses in HLA-A2.1 Mice
Current HIV Research In Vitro High Throughput Phage Display Selection of Ovarian Cancer Avid Phage Clones for Near-Infrared Optical Imaging
Combinatorial Chemistry & High Throughput Screening The Accomplices of NF-κB Lead to Radioresistance
Current Protein & Peptide Science