Photoswitchable ligands can reversibly modulate receptor activity upon light-induced isomerization, yet the impact of structural changes on efficacy is not well understood. Here, the authors use molecular dynamics simulations to investigate two azobenzene-based 5–HT2A receptor ligands with different methoxy substituent positions, revealing that ligand insertion depth into the binding pocket is a crucial determinant of efficacy.
- Verena Weber
- Giacomo Salvadori
- Giulia Rossetti
