Journal
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
Volume 168, Issue -, Pages 414-425Publisher
ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER
DOI: 10.1016/j.ejmech.2019.02.046
Keywords
Nucleic acid; DNA; RNA; Docking; Drug discovery; Computer-aided drug design
Categories
Funding
- CIHR [BOP-149429]
- Genome Canada/Genome Quebec (B/CB 2015)
- Fonds de recherche du Quebec - Nature et technologies
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Since the development of the first docking program in 1982, the use of docking-based in silica screening for potentially bioactive molecule discovery has become a common strategy in academia and pharmaceutical industry. Up until recently, application of docking programs has largely focused on drugs binding to proteins. However, with the discovery of promising drug targets in nucleic acids, including RNA riboswitches, DNA G-quadruplexes, and extended repeats in RNA, there has been greater interests in developing drugs for nucleic acids. However, due to major biochemical and physical differences in charges, binding pockets, and solvation, existing docking programs, developed for proteins, face difficulties when adopted directly for nucleic acids. In this review, we cover the current field of in silico docking to nucleic acids, available programs, as well as challenges faced in the field. (C) 2019 Elsevier Masson SAS. All rights reserved.
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