Decoding selectivity: computational insights into AKR1B1 and AKR1B10 inhibition

Liu, Mingyue; Qin, Xiaochun; Li, Jing; Jiang, Yuting; Jiang, Junjie; Guo, Jiwei; Xu, Hao; Wang, Yousen; Bi, Hengtai; Wang, Zhiliang

doi:10.1039/d3cp05985e

Decoding selectivity: computational insights into AKR1B1 and AKR1B10 inhibition

Understanding the selectivity mechanisms of AKR1B1/10 inhibition through the multiple computational strategies based on selective inhibitor lidorestat and HAHE.