Abstract
Discovery of new therapeutics is a very challenging, expensive and time-consuming process. With the number of approved drugs declining steadily, combined with increasing costs, a rational approach is needed to facilitate, expedite and streamline the drug discovery process. In silico methods are playing key roles in the discovery of a growing number of marketed drugs. The use of computational approaches, particularly molecular dynamics, in drug design is rapidly gaining momentum and acceptance as an essential part of the toolkit for modern drug discovery. From analysing atomistic details for explaining experimentally observed phenomena, to designing drugs with increased efficacy and specificity, the insight that such simulations can provide is generating new ideas and applications that have previously been unexplored. Here we discuss physics-based simulation methodologies and applications in drug design: from locating pockets to designing novel lead compounds, from small molecules to peptides. With developments in hardware, software and theory, the improved predictive abilities of in silico efforts are becoming an essential part of efficient, economic and accurate drug development strategies.
Keywords: Molecular dynamics, coarse grain, solvent mapping, staple peptides, antimicrobial peptides.
Current Pharmaceutical Design
Title:The Multifaceted Roles of Molecular Dynamics Simulations in Drug Discovery
Volume: 22 Issue: 23
Author(s): Stephen John Fox, Jianguo Li, Yaw Sing Tan, Minh N. Nguyen, Arumay Pal, Zohra Ouaray, Shilpa Yadahalli and Srinivasaraghavan Kannan
Affiliation:
Keywords: Molecular dynamics, coarse grain, solvent mapping, staple peptides, antimicrobial peptides.
Abstract: Discovery of new therapeutics is a very challenging, expensive and time-consuming process. With the number of approved drugs declining steadily, combined with increasing costs, a rational approach is needed to facilitate, expedite and streamline the drug discovery process. In silico methods are playing key roles in the discovery of a growing number of marketed drugs. The use of computational approaches, particularly molecular dynamics, in drug design is rapidly gaining momentum and acceptance as an essential part of the toolkit for modern drug discovery. From analysing atomistic details for explaining experimentally observed phenomena, to designing drugs with increased efficacy and specificity, the insight that such simulations can provide is generating new ideas and applications that have previously been unexplored. Here we discuss physics-based simulation methodologies and applications in drug design: from locating pockets to designing novel lead compounds, from small molecules to peptides. With developments in hardware, software and theory, the improved predictive abilities of in silico efforts are becoming an essential part of efficient, economic and accurate drug development strategies.
Export Options
About this article
Cite this article as:
John Fox Stephen, Li Jianguo, Sing Tan Yaw, N. Nguyen Minh, Pal Arumay, Ouaray Zohra, Yadahalli Shilpa and Kannan Srinivasaraghavan, The Multifaceted Roles of Molecular Dynamics Simulations in Drug Discovery, Current Pharmaceutical Design 2016; 22 (23) . https://dx.doi.org/10.2174/1381612822666160425120507
DOI https://dx.doi.org/10.2174/1381612822666160425120507 |
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
-
Clinical Uses of Melatonin: Evaluation of Human Trials
Current Medicinal Chemistry Different Methods for Cell Viability and Proliferation Assay: Essential Tools in Pharmaceutical Studies
Anti-Cancer Agents in Medicinal Chemistry Facile Synthesis, Antimicrobial Studies and Structure - Activity Relationship Studies of Some Novel Pyrazole Analogs
Anti-Infective Agents Practical Application of Antidiabetic Efficacy of <i>Lycium barbarum</i> Polysaccharide in Patients with Type 2 Diabetes
Medicinal Chemistry Advances Towards The Discovery of GPR55 Ligands
Current Medicinal Chemistry Understanding the Molecular Mechanisms of Betel miRNAs on Human Health
MicroRNA Cyclodextrin Based Nanosponges: A Multidimensional Drug Delivery System and its Biomedical Applications
Current Drug Delivery Antioxidants in Wild Mushrooms
Current Medicinal Chemistry Microfluidic-based Cell Assay for Biomedical Application
Recent Patents on Biomedical Engineering (Discontinued) Preparation of Surface Enhanced Raman Substrate in Microfluidic Chip and the Detection of SYBR Green I
Current Nanoscience Network-QSAR with Reaction Poset Quantitative Superstructure-Activity Relationships (QSSAR) for PCB Chromatographic Properties
Current Bioinformatics Medicinal Chemistry and Anti-Inflammatory Activity of Nitric Oxide-Releasing NSAI Drugs
Mini-Reviews in Medicinal Chemistry Advances in Synthesis and Medicinal Applications of Compounds Derived from Phthalimide
Current Organic Synthesis Some Applications of Nonlinear Science Methods and Support Vector Machine Methods to Protein Problems
Mini-Reviews in Organic Chemistry An Efficient Synthesis of the 2H-pyrano[3,2-c]quinoline-2,5(6H)-dione System via Tandem Reaction of 4-hydroxyquinolinones to Baylis-Hillman Adduct Acetates
Letters in Organic Chemistry Degradation of Ofloxacin in Aqueous Phase Using TiO2/ZnO
Nanoscience & Nanotechnology-Asia Production and Characterization of a Novel Bioflocculant from Klebsiella sp.
Current Biotechnology Proteomics and Cardiovascular Disease: An Update
Current Medicinal Chemistry DNAzymes: From Creation In Vitro to Application In Vivo
Current Pharmaceutical Biotechnology Targeting Anti-Cancer Active Compounds: Affinity-Based Chromatographic Assays
Current Pharmaceutical Design