Xuehua Zheng

TL;DR: Selaginpulvilins K and L (1 and 2), two novel fluorene derivatives, were isolated from a traditional Chinese medicine Selaginella pulvinata and exhibited remarkable inhibition against phosphodiesterase‐4D (PDE4D).

TL;DR: Detailed binding features obtained from molecular dynamics simulations helped to finally elucidate the molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as AKR1C3 inhibitors, which would facilitate the future rational inhibitor design and structural optimization.

TL;DR: 3D-QSAR studies generated several significant models and contour maps provided much information for future design and optimization of new compounds with high inhibitory activities towards α-glucosidase.

TL;DR: This work identified potent PDE5 inhibitors with a novel scaffold via a free energy perturbation (FEP)-guided scaffold-hopping strategy, and FEP shows great advantages to precisely predict the theoretical binding potencies ΔGFEP between ligands and their target.

TL;DR: 3D-QSAR analysis were performed on 3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)benzoic acids to correlate their chemical structures with their observed AKR1C3 inhibitory activity and provided helpful structural insights to rational design of AKR 1C3 inhibitors with enhanced potency.