Abstract
Rational Drug Design has become a well-established discipline in pharmaceutical research. It uses computational chemistry with the aim to discover or study drugs and their related biologically active molecules. The purpose is to reduce the number of targets for a good drug that have to be subjected to expensive and time-consuming synthesis. The advanced methods developed in this field united with the increased potency of the new computer generation are the tools for the scientist to explore the conformational variability and properties of a large number of potentially active molecules and their interaction with each other or with their biological target (i.e. enzyme or receptor). Among these methodologies, Molecular Dynamics (MD) is one of the most useful tools in this process now routinely used to simulate complex dynamic processes that occur in biological systems such as molecular recognition in drug-receptor complexes. This paper reviews the current status of Molecular Dynamics methods, and some of its most recent and interesting applications in the field of Drug Design and Discovery.
Keywords: Molecular dynamics, drug design, docking, drug-receptor complexes
Current Computer-Aided Drug Design
Title: Molecular Dynamics as a Tool in Rational Drug Design: Current Status and Some Major Applications
Volume: 5 Issue: 4
Author(s): Roberta Galeazzi
Affiliation:
Keywords: Molecular dynamics, drug design, docking, drug-receptor complexes
Abstract: Rational Drug Design has become a well-established discipline in pharmaceutical research. It uses computational chemistry with the aim to discover or study drugs and their related biologically active molecules. The purpose is to reduce the number of targets for a good drug that have to be subjected to expensive and time-consuming synthesis. The advanced methods developed in this field united with the increased potency of the new computer generation are the tools for the scientist to explore the conformational variability and properties of a large number of potentially active molecules and their interaction with each other or with their biological target (i.e. enzyme or receptor). Among these methodologies, Molecular Dynamics (MD) is one of the most useful tools in this process now routinely used to simulate complex dynamic processes that occur in biological systems such as molecular recognition in drug-receptor complexes. This paper reviews the current status of Molecular Dynamics methods, and some of its most recent and interesting applications in the field of Drug Design and Discovery.
Export Options
About this article
Cite this article as:
Galeazzi Roberta, Molecular Dynamics as a Tool in Rational Drug Design: Current Status and Some Major Applications, Current Computer-Aided Drug Design 2009; 5 (4) . https://dx.doi.org/10.2174/157340909789577847
DOI https://dx.doi.org/10.2174/157340909789577847 |
Print ISSN 1573-4099 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6697 |
- 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 Wnt Pathway: Emerging Anticancer Strategies
Recent Patents on Endocrine, Metabolic & Immune Drug Discovery Therapeutic Vaccines for Cervical Cancer: Dendritic Cell-Based Immunotherapy
Current Pharmaceutical Design Polyisoprenylated Cysteinyl Amide Inhibitors: A Novel Approach to Controlling Cancers with Hyperactive Growth Signaling
Current Medicinal Chemistry Dendritic Cells for Active Anti-Cancer Immunotherapy: Targeting Activation Pathways Through Genetic Modification
Endocrine, Metabolic & Immune Disorders - Drug Targets Editorial [Hot Topic: The Chemistry and Biology of Small Molecules Acting on Nucleic Acids (Guest Editors: P.B. Arimondo, T. Garestier, J.-L. Mergny Dedicated to the Memory of Professor Claude Helene)]
Current Medicinal Chemistry - Anti-Cancer Agents Kirsten Rat Sarcoma Viral Oncogene Homologue (KRAS) Mutations in the Occurrence and Treatment of Pancreatic Cancer
Current Topics in Medicinal Chemistry FTD and ALS: A Tale of Two Diseases
Current Alzheimer Research Tyrosine Kinases as Targets for Anti-Inflammatory Therapy
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry Dynamic Contrast Enhanced Magnetic Resonance Imaging in Oncology:Theory, Data Acquisition,Analysis, and Examples
Current Medical Imaging Reversal of Tumor Induced Dendritic Cell Paralysis: A Treatment Regimen Against Cancer
Current Immunology Reviews (Discontinued) Targeting STEAP1 Protein in Human Cancer: Current Trends and Future Challenges
Current Cancer Drug Targets Mechanisms and Drug Targets for Pancreatic Cancer Chemoprevention
Current Medicinal Chemistry Colorectal Cancer-Associated Fibroblasts are Genotypically Distinct
Current Cancer Therapy Reviews Inhibition of Hedgehog/Gli Signaling by Botanicals: A Review of Compounds with Potential Hedgehog Pathway Inhibitory Activities
Current Cancer Drug Targets PEDF as an Emerging Therapeutic Candidate for Osteosarcoma
Current Cancer Drug Targets Chem-Bioinformatics : Computational Modeling of TIBO Derivatives
Anti-Infective Agents in Medicinal Chemistry Antineovascular Agents in the Treatment of Eye Diseases
Current Pharmaceutical Design Aminophosphonate Metal Complexes of Biomedical Potential
Current Medicinal Chemistry PLK1 Inhibition Radiosensitizes Breast Cancer Cells, but Shows Low Efficacy as Monotherapy or in Combination with other Cytotoxic Drugs
Anti-Cancer Agents in Medicinal Chemistry P-Glycoprotein Mediated Multidrug Resistance Reversal by Phytochemicals: A Review of SAR & Future Perspective for Drug Design
Current Topics in Medicinal Chemistry