Lavender Essential oil Compounds as Antagonists of NMDA Receptor Subunit NR2B: A Molecular Modeling and Experimental Study

Background and Objectives Herbal plants are an important source of novel chemical drugs with therapeutic effects. The present study aims to find the chemical compounds of the essential oil of lavender (Lavandula angustifolia Miller) and assess their antagonistic effects on N-methyl-D-aspartate receptor (NMDAR) subunit NR2B in the brain. Subjects and Methods The essential oil was first isolated by distillation method from flowering inflorescences of lavender. Then, their chemical compounds were identifies by gas chromatography/mass spectrometry (GC-MS). Molecular docking study and the evaluation of the molecular structures were carried out on 20 compounds. Pyrx software, version 4.0 in Autodock Vina was used to perform the molecular docking of 20 ligands with NMDAR. The molecular structures of compounds were evaluated in SwissADME website. Results In GC-MS, 41 active compounds were detected comprising 95.5% of the total essential oil of lavender plant. The highest amount was related to trans-carveol, followed by isopulegol, 1,3,8, -p-menthatriene, and isoborneol. In docking studies, results showed that the best ligands for binding to NMDAR included trans-carveol, isopulegol, and 1,3,8, -p-menthatriene which demonstrated the higher affinity to active site of the NMDAR. Ifenprodil, as an antagonist, shared common binding sites with camphor, thymol, alpha-phellandrene, limonene, gamma-3-carene, beta-thujone, trans-Carveol, beta-caryophyllene. Camphor, thymol, beta-thujone and trans-carveol had the highest gastrointestinal absorption, and transcarveol had the lowest binding energy to NMDAR. Conclusion Camphor, thymol, beta-thujone, and trans-carveol are potential compounds of lavender essential oil to inhibit NMDAR and improve learning and memory in neurodegenerative diseases.