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3'-axial CH2 OH substitution on glucopyranose does not increase glycogen phosphorylase inhibitory potency. QM/MM-PBSA calculations suggest why.
Manta S, Xipnitou A, Kiritsis C, Kantsadi AL, Hayes JM, Skamnaki VT, Lamprakis C, Kontou M, Zoumpoulakis P, Zographos SE, Leonidas DD, Komiotis D. Manta S, et al. Among authors: zoumpoulakis p. Chem Biol Drug Des. 2012 May;79(5):663-73. doi: 10.1111/j.1747-0285.2012.01349.x. Epub 2012 Mar 7. Chem Biol Drug Des. 2012. PMID: 22296957
The σ-hole phenomenon of halogen atoms forms the structural basis of the strong inhibitory potency of C5 halogen substituted glucopyranosyl nucleosides towards glycogen phosphorylase b.
Kantsadi AL, Hayes JM, Manta S, Skamnaki VT, Kiritsis C, Psarra AM, Koutsogiannis Z, Dimopoulou A, Theofanous S, Nikoleousakos N, Zoumpoulakis P, Kontou M, Papadopoulos G, Zographos SE, Komiotis D, Leonidas DD. Kantsadi AL, et al. Among authors: zoumpoulakis p. ChemMedChem. 2012 Apr;7(4):722-32. doi: 10.1002/cmdc.201100533. Epub 2012 Jan 20. ChemMedChem. 2012. PMID: 22267166
Insights into AT1 receptor activation through AngII binding studies.
Matsoukas MT, Potamitis C, Plotas P, Androutsou ME, Agelis G, Matsoukas J, Zoumpoulakis P. Matsoukas MT, et al. Among authors: zoumpoulakis p. J Chem Inf Model. 2013 Nov 25;53(11):2798-811. doi: 10.1021/ci4003014. Epub 2013 Oct 21. J Chem Inf Model. 2013. PMID: 24053563
106 results