Frontiers in chemistry

Structure-based molecular modeling of a novel S-Remiketamine scaffold and derived arylcyclohexanone analogues: NMDA receptor dynamics, MM-GBSA ranking, and CES1-Oriented structural compatibility.

Frontiers in chemistry 2026 Ahmed A A M M Alkhatip, Usama Raza, Ehab Farag et al.

Short-acting ketamine-related scaffold design remains an important medicinal-chemistry problem, but computational studies require conservative interpretation until receptor, enzymatic, and pharmacokinetic validation is available. S-ketamine, S-Remiketamine, and R1-R20 analogues were assessed using ligand curation, NMDA receptor docking, cross-target docking, explicit-solvent molecular dynamics,...