Shijun Zhong
Dalian University of Technology, China
Title: Inhibitor design for blocking the protein-carbohydrate interactions
Biography
Biography: Shijun Zhong
Abstract
Carbohydrate binding on protein is involved in many important biological processes. In this presentation, we shall report the research progresses in four cases: Inhibitors designed against glycogen phosphorylase via screening million compounds have been experimentally evaluated, leading to nine actives and two crystal complexes, helpful for controlling type 2 diabetes; screening of more than six million compounds against α-glucosidase, followed by molecular dynamics simulations and binding free energy calculations, suggested 10 hits for controlling the concentration of the postprandial blood glucose related to diabetes and the complications; molecular dynamics simulations were applied to the mannose and glucose bindings on flocculation proteins for helping design novel flocculation yeasts to improve yeast brewing production and; possible binding modes of inulin on exo-inulinase were studied using Amber, via 100 ns molecular dynamics simulations, for understanding the hydrolysis mechanism and improving the efficiency in food additives and ethanol productions.
