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 |
Call for Papers in Thematic Issues
"Tuberculosis Prevention, Diagnosis and Drug Discovery"
The Nobel Prize-winning discoveries of Mycobacterium tuberculosis and streptomycin have enabled an appropriate diagnosis and an effective treatment of tuberculosis (TB). Since then, many newer diagnosis methods and drugs have been saving millions of lives. Despite advances in the past, TB is still a leading cause of infectious disease mortality ...read more
Current Pharmaceutical challenges in the treatment and diagnosis of neurological dysfunctions
Neurological dysfunctions (MND, ALS, MS, PD, AD, HD, ALS, Autism, OCD etc..) present significant challenges in both diagnosis and treatment, often necessitating innovative approaches and therapeutic interventions. This thematic issue aims to explore the current pharmaceutical landscape surrounding neurological disorders, shedding light on the challenges faced by researchers, clinicians, and ...read more
Emerging and re-emerging diseases
Faced with a possible endemic situation of COVID-19, the world has experienced two important phenomena, the emergence of new infectious diseases and/or the resurgence of previously eradicated infectious diseases. Furthermore, the geographic distribution of such diseases has also undergone changes. This context, in turn, may have a strong relationship with ...read more
Melanoma and Non-Melanoma Skin Cancer Treatment: Standard of Care and Recent Advances
In this thematic issue, we aim to provide a standard of care of the diagnosis and treatment of melanoma and non-melanoma skin cancer. The editor will invite authors from different countries who will write review articles of melanoma and non-melanoma skin cancers. The Diagnosis, Staging, Surgical Treatment, Non-Surgical Treatment all ...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
- Announcements
Related Articles
-
Current Status and Future Perspectives of PI3K and mTOR Inhibitor as Anticancer Drugs in Breast Cancer
Current Cancer Drug Targets Specific Targeting of Akt Kinase Isoforms: Taking the Precise Path for Prevention and Treatment of Cancer
Current Drug Targets Cytotoxic and Apoptotic Effects of Novel Pyrrolo[2,3-d]Pyrimidine Derivatives Containing Urea Moieties on Cancer Cell Lines
Anti-Cancer Agents in Medicinal Chemistry Computer-Aided Detection System for the Classification of Non-Small Cell Lung Lesions using SVM
Current Computer-Aided Drug Design Phosphonate Emerging Zinc Binding Group in Matrix Metalloproteinase Inhibitors
Current Drug Targets Capillary Degeneration and Right Ventricular Remodeling Due to Hypoxic Stress with Sugen5416
Current Vascular Pharmacology Hydrogen Sulfide-Based Therapies: Focus on H2S Releasing NSAIDs
Inflammation & Allergy - Drug Targets (Discontinued) Direct Targeting of the Ras GTPase Superfamily Through Structure- Based Design
Current Topics in Medicinal Chemistry Ellipticine, its Derivatives: Re-evaluation of Clinical Suitability with the Aid of Drug Delivery Systems
Current Cancer Drug Targets Novel Mechanisms of Anticancer Activities of Green Tea Component Epigallocatechin- 3-Gallate
Anti-Cancer Agents in Medicinal Chemistry Hck Inhibitors as Potential Therapeutic Agents in Cancer and HIV Infection
Current Medicinal Chemistry Adiponectin in Asthma: Implications for Phenotyping
Current Protein & Peptide Science Insights into the Biological Evaluation of Pterocarpanquinones and Carbapterocarpans with Anti-tumor Activity against MDR Leukemias
Anti-Cancer Agents in Medicinal Chemistry Ascorbic Acid: An Old Player with a Broad Impact on Body Physiology Including Oxidative Stress Suppression and Immunomodulation: A Review
Mini-Reviews in Medicinal Chemistry Discovery of P3971 an Orally Efficacious Novel Anticancer Agent Targeting HIF-1α and STAT3 Pathways
Anti-Cancer Agents in Medicinal Chemistry Cervical Cancer: Are There Potential New Targets? An Update on Preclinical and Clinical Results
Current Drug Targets Targeting the Spindle Assembly Checkpoint for Breast Cancer Treatment
Current Cancer Drug Targets Radiosyntheses using Fluorine-18: The Art and Science of Late Stage Fluorination
Current Topics in Medicinal Chemistry Dry Powder form of Polymeric Nanoparticles for Pulmonary Drug Delivery
Current Pharmaceutical Design Increased Expression of IRE1α Associates with the Resistant Mechanism of Osimertinib (AZD9291)-resistant non-small Cell Lung Cancer HCC827/OSIR Cells
Anti-Cancer Agents in Medicinal Chemistry