SERAAK2 as a Serotonin Receptor Ligand: Structural and Pharmacological In Vitro and In Vivo Evaluation.

ABSTRACT: Serotonin receptors, in particular 5-HT_1A and 5-HT_2A receptors, are important molecular targets for the central nervous system (CNS) disorders, such as schizophrenia, depression, anxiety disorders, memory deficits, and many others. Here, we present structural and pharmacological evaluation of a serotonin receptor ligand, SERAAK2, identified in a structure-based virtual screening campaign. Molecular docking studies revealed that SERAAK2 binds with its molecular targets via Asp3.32 as the main anchoring point, which is typical for orthosteric ligands of aminergic GPCRs. Molecular dynamics simulations confirmed the stability of the ligand binding poses in the studied receptors. MMGBSA calculations were in accordance with the receptor in vitro binding affinity studies, wh

SUBMITTER: Kaczor AA 

PROVIDER: S-EPMC12693327 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature