Abstract
The structure activity relationship of omuralide-based 20S proteasome inhibitors is assessed via a COMBINE model incorporating covalent inhibitors. Reasonable correlation (R2 = 0.84) and predictivity (Q2 = 0.66) is obtained relative to experiment. The model confirms prior SAR assertions and suggests lead refinements involving polar substitution onto the lactacystin ring.
Keywords: 20S proteasome, Omuralide, Covalent inhibition, QSAR, COMBINE
Letters in Drug Design & Discovery
Title: Structure-Based Quantitative Structure Activity Relationship Analysis of Omuralide Analogs in the 20S Proteasome: A Covalent Inhibitor COMBINE Study
Volume: 4 Issue: 6
Author(s): Jenna L. Wang, Apurba Datta and Gerald H. Lushington
Affiliation:
Keywords: 20S proteasome, Omuralide, Covalent inhibition, QSAR, COMBINE
Abstract: The structure activity relationship of omuralide-based 20S proteasome inhibitors is assessed via a COMBINE model incorporating covalent inhibitors. Reasonable correlation (R2 = 0.84) and predictivity (Q2 = 0.66) is obtained relative to experiment. The model confirms prior SAR assertions and suggests lead refinements involving polar substitution onto the lactacystin ring.
Export Options
About this article
Cite this article as:
Jenna L. Wang , Apurba Datta and Gerald H. Lushington , Structure-Based Quantitative Structure Activity Relationship Analysis of Omuralide Analogs in the 20S Proteasome: A Covalent Inhibitor COMBINE Study, Letters in Drug Design & Discovery 2007; 4 (6) . https://dx.doi.org/10.2174/157018007781387809
DOI https://dx.doi.org/10.2174/157018007781387809 |
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
-
Analysis of the α-Glucosidase Inhibitory Activity of Chromenone Derivatives Based on their Molecular Features: A Computational Study
Medicinal Chemistry Trichothecenes: Structure-Toxic Activity Relationships
Current Drug Metabolism In Vitro α-glucosidase Inhibition and Computational Studies of Kaempferol Derivatives from Dryopteris cycanida
Current Topics in Medicinal Chemistry The Antimitotic Podophyllotoxin and its Derivatives Recent Synthetic Advances
Current Nutraceuticals Targeting Apoptosis Pathway with Natural Terpenoids: Implications for Treatment of Breast and Prostate Cancer
Current Drug Targets Monocyclic and Fused Azines and Azoles as Histamine H<sub>4</sub> Receptor Ligands
Current Medicinal Chemistry Genetics and Vaccine Development for SARS-CoV2 in the Era of Personalized Medicine
Infectious Disorders - Drug Targets Plant Plastid Engineering
Current Genomics Chemoprevention of Lung Pathologies by Dietary n-3 Polyunsaturated Fatty Acids
Current Medicinal Chemistry SARS-CoV-2 Entry Inhibitors Targeting Virus-ACE2 or Virus-TMPRSS2 Interactions
Current Medicinal Chemistry Recent Updates on the Therapeutic Potential of HER2 Tyrosine Kinase Inhibitors for the Treatment of Breast Cancer
Current Cancer Drug Targets Antagonism by Bioactive Polyphenols Against Inflammation: A Systematic View
Inflammation & Allergy - Drug Targets (Discontinued) Prediction of Allergenic Proteins by Means of the Concept of Chou’s Pseudo Amino Acid Composition and a Machine Learning Approach
Medicinal Chemistry Cellular and in Vivo Biological Activities of the Calix[n]arenes
Current Organic Chemistry Role of key point Mutations in Receptor Binding Domain of SARS-CoV-2 Spike Glycoprotein
Infectious Disorders - Drug Targets Evaluation of the Radioprotective Effects of Melatonin Against Ionizing Radiation-Induced Muscle Tissue Injury
Current Radiopharmaceuticals Molecular Recognition at Purine and Pyrimidine Nucleotide (P2) Receptors
Current Topics in Medicinal Chemistry Balancing Science and Art in Medicine: COVID-19 and the Necessary Humanistic Shift in Medical Care
Current Women`s Health Reviews Interaction Models of a Series of Oxadiazole-Substituted α-Isopropoxy Phenylpropanoic Acids Against PPARα and PPARγ: Molecular Modeling and Comparative Molecular Similarity Indices Analysis Studies
Protein & Peptide Letters <i>In silico</i> Screening of Phytoconstituents with Antiviral Activities Against SARS-COV-2 Main Protease, Nsp12 Polymerase, and Nsp13 Helicase Proteins
Letters in Drug Design & Discovery