Federico Natale

Binding pose depth modulates photoswitchable ligands’ efficacy at the 5-HT2A receptor

Communications Chemistry February 12, 2026 Verena Weber, Giacomo Salvadori, Federico Natale et al.

Abstract Photoswitchable ligands enable reversible control of receptor signaling through light-induced cis – trans isomerization, yet predicting how subtle structural modifications affect efficacy remains challenging. Here, we use molecular dynamics simulations to investigate two azobenzene-based human 5–HT 2A receptor ligands differing only by a methoxy substituent position ( para – vs meta...