Structural Insight on Interaction of NMDA receptor with fentanyl, ketamine and Isoflurane: A Computational Study to Unravel Mode of Binding.
Cell biochemistry and biophysics March 1, 2025 Atif Khalid, Nabeela Farhat
NMDA receptors are targets for anesthetics like isoflurane, ketamine, and fentanyl, which inhibit channel activation at clinically relevant concentrations. The binding modes of these drugs are poorly understood. Using molecular docking, molecular dynamics simulations, and DFT calculations, the study found that ketamine, isoflurane, and fentanyl have high docking scores and significant interactions with the NMDA receptor, binding to the substrate-binding pocket with stable interactions and low HOMO-LUMO energy gaps. The results provide evidence of strong and stable binding between these drugs and the NMDA receptor.