Image
|
Figure Caption
Fig. 1 Study workflow. We processed the compound library to eliminate PAINS. Subsequently, molecular docking of the compounds with DYRK1A was performed, and based on their docking scores and interactions with hinge residues, the identification process was initiated. After initial screening, a thorough visual assessment of the selected compounds' molecular conformation and practical applicability was carried out. Then, compounds were further screened with an enzyme-based assay, selectivity profiling, and in vitro testing.
Acknowledgments
This image is the copyrighted work of the attributed author or publisher, and
ZFIN has permission only to display this image to its users.
Additional permissions should be obtained from the applicable author or publisher of the image.
Reprinted from International journal of biological macromolecules, 282(Pt 4), Peng, C.H., Hwang, T.L., Hung, S.C., Tu, H.J., Tseng, Y.T., Lin, T.E., Lee, C.C., Tseng, Y.C., Ko, C.Y., Yen, S.C., Hsu, K.C., Pan, S.L., HuangFu, W.C., Identification, biological evaluation, and crystallographic analysis of coumestrol as a novel dual-specificity tyrosine-phosphorylation-regulated kinase 1A inhibitor, 136860, Copyright (2024) with permission from Elsevier. Full text @ Int. J. Biol. Macromol.