Selective targeting of Aurora kinase B over A: Uncovering the structural basis for inhibitor specificity through molecular dynamics simulations

•MD simulation was conducted to investigate the subtype selectivity of Barasertib towards Aurora kinase B over A.•Arg159 in Aurora kinase B was found to have a significant contribution to the binding of Barasertib.•The favorable binding interaction at the hydrophobic back pocket plays a crucial role in subtype selectivity towards Aurora kinase B over A.•Unfavorable polar interactions with Glu181 in Aurora kinase A hinder the binding of Barasertib.•Understanding the mechanism of subtype selectivity will facilitate the development of subtype-selective inhibitors.