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Multidisciplinary docking, kinetics and X-ray crystallography studies of baicalein acting as a glycogen phosphorylase inhibitor and determination of its' potential against glioblastoma in cellular models.
Mathomes RT, Koulas SM, Tsialtas I, Stravodimos G, Welsby PJ, Psarra AG, Stasik I, Leonidas DD, Hayes JM. Mathomes RT, et al. Among authors: koulas sm. Chem Biol Interact. 2023 Sep 1;382:110568. doi: 10.1016/j.cbi.2023.110568. Epub 2023 Jun 3. Chem Biol Interact. 2023. PMID: 37277066 Free article.
Affinity Crystallography Reveals Binding of Pomegranate Juice Anthocyanins at the Inhibitor Site of Glycogen Phosphorylase: The Contribution of a Sugar Moiety to Potency and Its Implications to the Binding Mode.
Drakou CE, Gardeli C, Tsialtas I, Alexopoulos S, Mallouchos A, Koulas SM, Tsagkarakou AS, Asimakopoulos D, Leonidas DD, Psarra AG, Skamnaki VT. Drakou CE, et al. Among authors: koulas sm. J Agric Food Chem. 2020 Sep 16;68(37):10191-10199. doi: 10.1021/acs.jafc.0c04205. Epub 2020 Sep 7. J Agric Food Chem. 2020. PMID: 32840370
High Consistency of Structure-Based Design and X-Ray Crystallography: Design, Synthesis, Kinetic Evaluation and Crystallographic Binding Mode Determination of Biphenyl-N-acyl-β-d-Glucopyranosylamines as Glycogen Phosphorylase Inhibitors.
Fischer T, Koulas SM, Tsagkarakou AS, Kyriakis E, Stravodimos GA, Skamnaki VT, Liggri PGV, Zographos SE, Riedl R, Leonidas DD. Fischer T, et al. Among authors: koulas sm. Molecules. 2019 Apr 3;24(7):1322. doi: 10.3390/molecules24071322. Molecules. 2019. PMID: 30987252 Free PMC article.
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: koulas sm. Bioorg Chem. 2020 Sep;102:104003. doi: 10.1016/j.bioorg.2020.104003. Epub 2020 Jun 10. Bioorg Chem. 2020. PMID: 32771768