Molecular docking analysis and dynamics simulation of ethanol extract of Citrus sinensis as a Keap1 and NMDA inhibitor in brain injury

Traumatic brain injury is a significant cause of mortality in young adults and disability all age groups. This followed by secondary involving various processes, such as oxidative stress which induce neuronal apoptosis. The present study aimed to analyze the active compounds Citrus sinensis predict its antioxidative activity traumatic injury. Liquid chromatography/high resolution mass spectrometry (LC/HRMS) was used identify ethanol extract peel. We analyzed pharmacokinetics, blood‑brain barrier (BBB) permeability toxicity peel using SwissADME OSIRIS. with good BBB were subjected molecular docking analysis interaction Kelch‑like ECH associated protein 1 (Keap1) N‑methyl‑D‑aspartate (NMDA) proteins PyRx, PyMol Discovery Studio software. results LC/HRMS revealed 16 contained orange Nootkatone, alminoprofen, linoleic acid, chanoclavine, scoparone tangeretin predicted pass BBB. strongly bound against Keap1 NMDA, particularly nootkatone. strong binding affinity scoparone‑Keap1 ‑5.0, more than that control ligand, nootkatone‑NMDA ‑7.8, similar ligand. exhibited inhibitory potential, pharmacokinetics profiles NMDA. On whole, these findings suggest Citrus sinensis has potential for use an inhibitor treatment