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Kaczor, Agnieszka, 2024, "Data regarding the effect of D2AAK1 compound on the anxiety processes", https://doi.org/10.18150/C1DP9E, RepOD, V1
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Anxiety is a troublesome symptom for many patients, especially those suffering from schizophrenia. Its regulation involves serotonin receptors, targeted e.g. by antipsychotics or psychedelics such as LSD. 5-HT2A receptors are known for an extremely long LSD residence time, enabling minute doses to exert a long-lasting effect. In this work, we explore the changes in anxiety-like processes induced by the previously reported antipsychotic, D2AAK1. In vivo studies revealed that the effect of D2AAK1 on the anxiety is mediated through serotonin 5-HT1A and 5-HT2A receptors, and that it is time-dependent (anxiogenic after 30 min, anxiolytic after 60 min) and dose-dependent. The funnel metadynamics simulations suggest complicated ligand-5HT2AR interactions, involving an allosteric site located under the third extracellular loop, which is a possible explanation of the time-dependency. The binding of D2AAK1 at the allosteric site results in a broader opening of the extracellular receptor entry, possibly altering the binding kinetics of orthosteric ligands.
molecular modeling, in vivo studies, organic synthesis
Funnel metadynamics and behavioral studies reveal complex effect of D2AAK1 ligand on anxiety-like processes. Bartuzi D, Kędzierska E, Targowska-Duda KM, Koszła O, Wróbel TM, Jademyr S, Karcz T, Szczepańska K, Stępnicki P, Wronikowska-Denysiuk O, Biała G, Handzlik J, Kristensen JL, Poso A, Kaczor AA. Sci Rep. 2022 Dec 7;12(1):21192. https://www.nature.com/articles/s41598-022-25478-7 doi: 10.1038/s41598-022-25478-7.
CC BY - Creative Commons Attribution 4.0
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