- |||||||||| lidorestat (IDD 676) / Institute for Diabetes Discovery
Journal: Decoding selectivity: computational insights into AKR1B1 and AKR1B10 inhibition. (Pubmed Central) - Mar 22, 2024
In this study, multiple computational strategies, including sequence alignment, structural comparison, Protein Contacts Atlas analysis, molecular docking, molecular dynamics simulation, MM-GBSA calculation, alanine scanning mutagenesis and pharmacophore modeling analysis were employed to comprehensively understand the selectivity mechanisms of AKR1B1/10 inhibition based on selective inhibitor lidorestat and HAHE. This study would provide substantial evidence in the design of potent and highly selective AKR1B1/10 inhibitors in future.
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