A rational approach to the regioselective deacetylation of 2′,3′,5′-tri-O-acetyluridine by Novozym 435 catalysed alcoholysis

► Molecular modeling tools applied to acetylated nucleosides ethanolysis with Novozym 435. ► MM2 study of the interaction of substrates from acetylated nucleosides in reaction with ethanol for CALB. ► Correlation experimental results with Novozym 435 with theoretical approach on CALB. ► Analysis and discussion of role of ethanol in regioselectivity of CALB (as Novozym 435).