Xiaopeng Hu

TL;DR: Crystal structures reported here reveal a surprising Trp112 native conformation stabilized by a specific Gln114‐centered hydrogen bond network in the AKR1B10 holoenzyme, and suggest that AKR 1B1 inhibitors could retain their binding affinities toward AKR2B10 by inducing Trp 112 flip to result in an “AKR1 B1‐like” active site in AKR3B10.

TL;DR: Moracin M extracted from Chinese herbal drug 'Sang-Bai-Pi' was studied for the inhibitory affinity towards PDE4 and comparative kinetics analysis of its analog moracin C was carried out to qualitatively validate their inhibitory potency.

TL;DR: Molecular docking and molecular dynamics simulations were performed and revealed that bisdemethoxycurcumin binds to GLOI in a similar manner as curcumin and exhibits a slightly less negative predicted binding free energy, which can provide an insight into the development of novel and more effectiveGLOI inhibitors.

TL;DR: The crystal structure of cy–FBP/SBPase in complex with AMP and fructose‐1,6–bisphosphate (FBP) is described and insight is provided into the evolution of this enzyme family, and may help in the design of inhibitors aimed at preventing toxic cyanobacterial blooms.

TL;DR: Integrated with docking-based 3D-QSAR CoMSIA modeling, molecular surface property mapping and molecular dynamics simulation, a set of receptor-ligand binding models and bio-affinity predictive models for rational design of more potent inhibitors of GLO I are established.