Abstract
Our CoMSIA model for benzoate and benzolactone mammalian vacuolar type (H+) ATPase inhibitors correlates well with bovine ATPase IC50 data (R2=0.968; Q2=0.553) and reliably predicts human kidney VATPase inhibition by lobatamide compounds (R=0.862). Accurately modeling oximidines (structurally underrepresented in the training set) requires perturbing the model with non-CoMSIA QSAR descriptors.
Keywords: V-ATPase, benzolactone, benzoate, CoMSIA, QSAR, molecular modeling
Letters in Drug Design & Discovery
Title: CoMSIA/QSAR Models for Vacuolar (H+) ATPase Inhibition by Selected Benzoate and Benzolactone Species
Volume: 3 Issue: 2
Author(s): Burchelle Blackman, Gunda I. Georg and Gerald H. Lushington
Affiliation:
Keywords: V-ATPase, benzolactone, benzoate, CoMSIA, QSAR, molecular modeling
Abstract: Our CoMSIA model for benzoate and benzolactone mammalian vacuolar type (H+) ATPase inhibitors correlates well with bovine ATPase IC50 data (R2=0.968; Q2=0.553) and reliably predicts human kidney VATPase inhibition by lobatamide compounds (R=0.862). Accurately modeling oximidines (structurally underrepresented in the training set) requires perturbing the model with non-CoMSIA QSAR descriptors.
Export Options
About this article
Cite this article as:
Blackman Burchelle, Georg I. Gunda and Lushington H. Gerald, CoMSIA/QSAR Models for Vacuolar (H+) ATPase Inhibition by Selected Benzoate and Benzolactone Species, Letters in Drug Design & Discovery 2006; 3 (2) . https://dx.doi.org/10.2174/157018006775789748
DOI https://dx.doi.org/10.2174/157018006775789748 |
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
-
The Drug Discovery Portal: A Computational Platform for Identifying Drug Leads from Academia
Current Pharmaceutical Design Development of Vesicular Acetylcholine Transporter Ligands: Molecular Probes for Alzheimers Disease
Current Bioactive Compounds The Role of Adipocytokines and Neurohormonal Dysregulation in Metabolic Syndrome
Current Diabetes Reviews Comorbidity and Association of Posttraumatic Stress, Depression, Anxiety, and Somatic Complaints in COVID-19 Georgian Patients at the Beginning of Pandemic
Current Psychiatry Research and Reviews Binding Mechanism of H5N1 Influenza Virus Neuraminidase with Ligands and its Implication for Drug Design
Medicinal Chemistry The pH-Triggered Conversion of the PrP<sup>c</sup> to PrP<sup>sc</sup>
Current Topics in Medicinal Chemistry Network Systems Underlying Traditional Chinese Medicine Syndrome and Herb Formula
Current Bioinformatics The Discovery and Development of Modified Penicillin- and Cephalosporin- Derived β-Lactamase Inhibitors
Current Medicinal Chemistry Epitope Discovery and Their Use in Peptide Based Vaccines
Current Pharmaceutical Design Subject Index to Volume 9
Current Pharmaceutical Design Search for New and Novel Chemotherapeutics for the Treatment of Human Malignancies
Mini-Reviews in Medicinal Chemistry Anti-Viral
Current Bioactive Compounds Diabetic Patients with COVID-19 Complications: Insights into Prevalence, Prognosis, Combination Medications, and Underlying Mechanisms
Current Diabetes Reviews Non-Fluorinated Quinolones (NFQs): New Antibacterials with Unique Properties Against Quinolone-Resistant Gram-positive Pathogens
Current Drug Targets - Infectious Disorders Histidine Kinases as Antimicrobial Targets: Prospects and Pitfalls
Mini-Reviews in Medicinal Chemistry Storm at the Time of Corona: A Glimpse at the Current Understanding and Therapeutic Opportunities of the SARS-CoV-2 Cytokine Storm
Current Pharmaceutical Design Thromboxane Synthase Inhibitors and Thromboxane A2 Receptor Antagonists: A Quantitative Structure Activity Relationships (QSARs) Analysis
Current Medicinal Chemistry Zeolitic Imidazolate Frameworks (ZIF-8) for Biomedical Applications: A Review
Current Medicinal Chemistry Functional Antagonism between NF-κB and Nuclear Receptors: Implications in Carcinogenesis and Strategies for Optimal Cancer Chemopreventive Interventions
Current Cancer Drug Targets Magnetite Nanostructures with Applications in Cancer Therapy
Current Proteomics