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
-
Plant Proteinases and Inhibitors: An Overview of Biological Function and Pharmacological Activity
Current Protein & Peptide Science Electrically-Assisted Nucleic Acids Delivery to Tissues In Vivo: Where Do We Stand?
Current Pharmaceutical Design Autophagy in Diabetic Retinopathy
Current Neuropharmacology Quantitative Structure-Activity Relationship Studies: Understanding the Mechanism of Tyrosine Kinase Inhibition
Current Enzyme Inhibition Tumor-dependent Effects of Proteoglycans and Various Glycosaminoglycan Synthesizing Enzymes and Sulfotransferases on Patients’ Outcome
Current Cancer Drug Targets Molecular Imaging and Targeted Drug Delivery Using Albumin-Based Nanoparticles
Current Pharmaceutical Design ABC Transporter Inhibitors in Reversing Multidrug Resistance to Chemotherapy
Current Drug Targets Potential Cancer Gene Therapy by Baculoviral Transduction
Current Gene Therapy Bridge Between Neuroimmunity and Traumatic Brain Injury
Current Pharmaceutical Design Cardiotonic Steroids, Hypertension and Cardiovascular Disease
Current Hypertension Reviews MicroRNAs in Lung Cancer and Lung Cancer Bone Metastases: Biomarkers for Early Diagnosis and Targets for Treatment
Recent Patents on Anti-Cancer Drug Discovery CBP-dependent Wnt/β-catenin signaling is crucial in regulation of MDR1 transcription
Current Cancer Drug Targets Anlotinib Overcomes Multiple Drug Resistant Colorectal Cancer Cells via Inactivating PI3K/AKT Pathway
Anti-Cancer Agents in Medicinal Chemistry Denouement of Chemicals on Amyotrophic Lateral Sclerosis: Is Green Chemistry the Answer
Medicinal Chemistry Design of New Drug Molecules to be Used in Reversing Multidrug Resistance in Cancer Cells
Current Cancer Drug Targets Nanoscale Formulations and Diagnostics With Their Recent Trends: A Major Focus of Future Nanotechnology
Current Pharmaceutical Design Prostratin: An Overview
Mini-Reviews in Medicinal Chemistry Mesenchymal Stem Cells for Anti-Cancer Drug Delivery
Recent Patents on Anti-Cancer Drug Discovery STAT3: A Molecular Target for Cancer Whose Time Has Come
Current Signal Transduction Therapy Integrin αvβ3 Antagonists for Anti-Angiogenic Cancer Treatment
Recent Patents on Anti-Cancer Drug Discovery