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
-
Cystic Fibrosis, Vector-Mediated Gene Therapy, and Relevance of Toll-Like Receptors: A Review of Problems, Progress, and Possibilities
Current Gene Therapy Meet the Editorial Board:
Recent Patents on Anti-Cancer Drug Discovery Patent Selections:
Recent Patents on Anti-Cancer Drug Discovery New Molecular Targets of Anticancer Therapy – Current Status and Perspectives
Current Medicinal Chemistry Synthesis and Anti-tumor Activity Evaluation of Gallic Acid-mangiferin Hybrid Molecule
Medicinal Chemistry Pituitary Stem Cells Drop Their Mask
Current Stem Cell Research & Therapy Immunotherapy for Myeloproliferative Neoplasms (MPN)
Current Cancer Drug Targets The Function of the Selective Inhibitors of Cycloxygenase 2
Mini-Reviews in Medicinal Chemistry A Novel Multiple Tyrosine-kinase Targeted Agent to Explore the Future Perspectives of Anti-Angiogenic Therapy for the Treatment of Multiple Solid Tumors: Cabozantinib
Anti-Cancer Agents in Medicinal Chemistry A Concise Update on the Relevance of Secretory Phospholipase A2 Group IIA and its Inhibitors with Cancer
Medicinal Chemistry Interactions of Curcumin and Its Derivatives with Nucleic Acids and their Implications
Mini-Reviews in Medicinal Chemistry Preface
Current Cancer Drug Targets 1'-methylspiro[indoline-3,4'-piperidine] Derivatives: Design, Synthesis, Molecular Docking and Anti-tumor Activity Studies
Letters in Drug Design & Discovery Anti-VEGF Therapy for Retinal Vein Occlusions
Current Drug Targets A Practical Approach to Diagnosis and Treatment of Symptomatic Thromboembolic Events in Children with Acute Lymphoblastic Leukemia: Recommendations of the “Coagulation Defects” AIEOP Working Group
Recent Patents on Cardiovascular Drug Discovery Design of Zein Conjugation and Surface Modification for Targeting Drug Delivery
Current Drug Targets Pharmacokinetic Properties of Rituximab
Reviews on Recent Clinical Trials The Role of Zinc in the Treatment of Taste Disorders
Recent Patents on Food, Nutrition & Agriculture Hybrid Compounds as Multitarget Directed Anticancer Agents
Current Topics in Medicinal Chemistry Endogenous Events Modulating Myogenic Regulation of Cerebrovascular Function
Current Vascular Pharmacology