Molecular Modeling Applied to Nucleic Acid-Based Molecule Development

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ID: 57213
2018
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Abstract
Molecular modeling by means of docking and molecular dynamics (MD) has become an integral part of early drug discovery projects, enabling the screening and enrichment of large libraries of small molecules. In the past decades, special emphasis was drawn to nucleic acid (NA)-based molecules in the fields of therapy, diagnosis, and drug delivery. Research has increased dramatically with the advent of the SELEX (systematic evolution of ligands by exponential enrichment) technique, which results in single-stranded DNA or RNA sequences that bind with high affinity and specificity to their targets. Herein, we discuss the role and contribution of docking and MD to the development and optimization of new nucleic acid-based molecules. This review focuses on the different approaches currently available for molecular modeling applied to NA interaction with proteins. We discuss topics ranging from structure prediction to docking and MD, highlighting their main advantages and limitations and the influence of flexibility on their calculations.
Reference Key
kruger2018molecularbiomolecules Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Krüger, Arne;Zimbres, Flávia M.;Kronenberger, Thales;Wrenger, Carsten;
Journal Biomolecules
Year 2018
DOI
DOI not found
URL
http://www.mdpi.com/2218-273X/8/3/83
Keywords
Ecology Microbiology Biology (General) Medicine (General) Medicine Dentistry cytology evolution

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