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Synthetic flavonoid derivatives targeting the glycogen phosphorylase inhibitor site: QM/MM-PBSA motivated synthesis of substituted 5,7-dihydroxyflavones, crystallography, in vitro kinetics and ex-vivo cellular experiments reveal novel potent inhibitors.
Chetter BA, Kyriakis E, Barr D, Karra AG, Katsidou E, Koulas SM, Skamnaki VT, Snape TJ, Psarra AG, Leonidas DD, Hayes JM. Chetter BA, et al. Among authors: karra ag. Bioorg Chem. 2020 Sep;102:104003. doi: 10.1016/j.bioorg.2020.104003. Epub 2020 Jun 10. Bioorg Chem. 2020. PMID: 32771768
The architecture of hydrogen and sulfur σ-hole interactions explain differences in the inhibitory potency of C-β-d-glucopyranosyl thiazoles, imidazoles and an N-β-d glucopyranosyl tetrazole for human liver glycogen phosphorylase and offer new insights to structure-based design.
Kyriakis E, Karra AG, Papaioannou O, Solovou T, Skamnaki VT, Liggri PGV, Zographos SE, Szennyes E, Bokor É, Kun S, Psarra AG, Somsák L, Leonidas DD. Kyriakis E, et al. Among authors: karra ag. Bioorg Med Chem. 2020 Jan 1;28(1):115196. doi: 10.1016/j.bmc.2019.115196. Epub 2019 Nov 14. Bioorg Med Chem. 2020. PMID: 31767404
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