Physical Sciences and Mathematics Commons^™

An In Silico Approach To Enzymatic Synthesis Of Fucooligosaccharides Using Α-L-Fucosidase From Thermotoga Maritima, Emmanuel Pérez-Escalante, Luis Guillermo González-Olivares, Araceli Castañeda-Ovando, Alma Elizabeth Cruz-Guerrero, John F. Trant, Wendolyne López-Orozco, Luis Humberto Mendoza-Huizar, Sergio Alatorre-Santamaría

Chemistry and Biochemistry Publications

Abstract: Fucooligosaccharides comprise the primary group of human milk oligosaccharides. Due to their beneficial properties, a series of synthetic methods have been proposed to obtain them. Enzy- matic methods show great promise, and α-L-fucosidase from Thermotoga maritima has emerged as a powerful catalyst for their production. Nonetheless, the enzyme’s limited substrate scope has de- layed its wider application. The present work aims to compare the relative reactivity of fucose, pNP-fucose, and ethyl-fucose, while also exploring the molecular interactions of these fucosyl-donors with the enzyme through a combination DFT and docking analysis. The HOMO-LUMO band gaps range from −7.14571 to −4.24429 …