Synthesis, Experimental and Computational Evaluation of SERAAK1 as a 5-HT_2A Receptor Ligand.

ABSTRACT: Many drug discovery efforts have identified potentially promising molecules; however, a common limitation of these reports is the lack of further experimental confirmation of pharmacokinetic properties and behavioral effects of discovered compounds. In this study, we aim to address this limitation. Therefore, we build on our previous virtual screening campaign by synthesizing, analyzing in silico, and evaluating experimentally the SERAAK1 compound, which was initially identified as a ligand for 5-HT_1A, 5-HT_2A, and D₂ receptors. Through these investigations, we discovered that SERAAK1 binds to the orthosteric pocket of the 5-HT_2A receptor in a similar mechanism to that known for marketed antipsychotic medications. Molecular dynamics simulations re

SUBMITTER: Zieba A 

PROVIDER: S-EPMC12114195 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature