Abstract
Inhibition of DNA methyltransferases (DNMTs) is a promising approach for the therapeutic treatment of cancer and other diseases. In this work, we review the recent progress on the molecular modeling and virtual screening toward the identification of key structural features associated with the enzyme inhibitory action of active compounds and to identify DNMT inhibitors with novel molecular scaffolds. We discuss the molecular modeling with the co-factor binding site using a recent crystallographic structure of the methyltransferase domain of human DNMT1. We also review the emerging synergy of molecular modeling and chemoinformatic approaches applied to epigenetic therapies targeting DNMTs.
Keywords: Chemoinformatics, docking, drug discovery, epigenetics, homology modeling, molecular dynamics, protein-ligand interaction fingerprints, virtual screening, DNA methyltransferases (DNMTs)
Current Pharmaceutical Design
Title:Molecular Modeling and Virtual Screening of DNA Methyltransferase Inhibitors
Volume: 19 Issue: 12
Author(s): Jose L. Medina-Franco and Jakyung Yoo
Affiliation:
Keywords: Chemoinformatics, docking, drug discovery, epigenetics, homology modeling, molecular dynamics, protein-ligand interaction fingerprints, virtual screening, DNA methyltransferases (DNMTs)
Abstract: Inhibition of DNA methyltransferases (DNMTs) is a promising approach for the therapeutic treatment of cancer and other diseases. In this work, we review the recent progress on the molecular modeling and virtual screening toward the identification of key structural features associated with the enzyme inhibitory action of active compounds and to identify DNMT inhibitors with novel molecular scaffolds. We discuss the molecular modeling with the co-factor binding site using a recent crystallographic structure of the methyltransferase domain of human DNMT1. We also review the emerging synergy of molecular modeling and chemoinformatic approaches applied to epigenetic therapies targeting DNMTs.
Export Options
About this article
Cite this article as:
L. Medina-Franco Jose and Yoo Jakyung, Molecular Modeling and Virtual Screening of DNA Methyltransferase Inhibitors, Current Pharmaceutical Design 2013; 19 (12) . https://dx.doi.org/10.2174/1381612811319120002
DOI https://dx.doi.org/10.2174/1381612811319120002 |
Print ISSN 1381-6128 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4286 |
- 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
- Announcements
Related Articles
-
Plant Extracts and their Secondary Metabolites as Modulators of Kinases
Current Topics in Medicinal Chemistry The Role of Pemetrexed Combined with Targeted Agents for Non-Small Cell Lung Cancer
Current Drug Targets Different Aspects of Head and Neck Squamous Cell Carcinoma: Cancer Stem Cells, their Niche and Targeted Therapy
Current Stem Cell Research & Therapy Recent Progress on Antifungal Drug Development
Current Pharmaceutical Biotechnology Downstream Carcinogenesis Signaling Pathways by Green Tea Polyphenols: A Translational Perspective of Chemoprevention and Treatment for Cancers
Current Drug Metabolism A Review of Various Machine Learning Techniques for Brain Tumor Detection from MRI Images
Current Medical Imaging APO2L/TRAIL: New Insights in the Treatment of Autoimmune Disorders
Recent Patents on Inflammation & Allergy Drug Discovery Mutant Cell Surface Receptors as Targets for Individualized Cancer Diagnosis and Therapy
Current Cancer Drug Targets Paeonol Inhibits Migration, Invasion and Bone Adhesion of Small Cell Lung Cancer Cells
Current Signal Transduction Therapy High Throughput Multiplex SNP-analysis in Chronic Obstructive Pulmonary Disease and Lung Cancer
Current Molecular Medicine Dietary Antioxidants and Oxidative Stress from a Human and Plant Perspective: A Review
Current Nutrition & Food Science Synthetic Aziridines in Medicinal Chemistry: A Mini-Review
Mini-Reviews in Medicinal Chemistry Butyrate and Colorectal Cancer: The Role of Butyrate Transport
Current Drug Metabolism Effect of Curcumin on Pro-angiogenic Factors in the Xenograft Model of Breast Cancer
Anti-Cancer Agents in Medicinal Chemistry Regulatory T Cells and Skin Tumors
Recent Patents on Inflammation & Allergy Drug Discovery Wnt/beta-Catenin Signaling and Small Molecule Inhibitors
Current Pharmaceutical Design Oncogene-Blocking Therapies: New Insights from Conditional Mouse Tumor Models
Current Cancer Drug Targets Fusogenic Oncolytic Herpes Simplex Viruses as a Potent and Personalized Cancer Vaccine
Current Pharmaceutical Biotechnology NMR-based Metabolite Profiling of Pancreatic Cancer
Current Metabolomics Epidermal Growth Factor Receptor Targeting in Non-Small Cell Lung Cancer: Revisiting Different Strategies Against the Same Target
Current Drug Targets