Advanced molecular dynamics simulation methods for kinase drug discovery. (April 2016)

• Record Type: Journal Article
• Authors: Aci-Sèche, Samia; Ziada, Sonia; Braka, Abdennour; Arora, Rohit; Bonnet, Pascal
• Is Part Of: Future medicinal chemistry. Volume 8:Number 5(2016)
• Page Start: 545
• Page End: 566
• Publication Date: 2016-04
• Subjects: conformational sampling -- drug discovery -- molecular dynamics simulation -- protein kinase -- protein–ligand association process -- structure–kinetics relationship; Pharmaceutical chemistry -- Periodicals; 615.19005
• DOI: 10.4155/fmc.16.9
• Languages: English
• ISSNs: 1756-8919

Abstract

Interest in the application of molecular dynamics (MD) simulations has increased in the field of protein kinase (PK) drug discovery. PKs belong to an important drug target class because they are directly involved in a number of diseases, including cancer. MD methods simulate dynamic biological and chemical events at an atomic level. This information can be combined with other in silico and experimental methods to efficiently target selected receptors. In this review, we present common and advanced methods of MD simulations and we focus on the recent applications of MD-based methodologies that provided significant insights into the elucidation of biological mechanisms involving PKs and into the discovery of novel kinase inhibitors.