Molecular interaction of lavender (Lavandula angustifolia Mill) essential oil compounds as potential anxiolytic against α2δ subunit voltage gated calcium channel

The effect of brain area connectivity caused by an imbalance the glutamate neurotransmitter in brains patients experiencing anxiety is determined α2δ subunit calcium channel activity. Lavender (Lavandula angustifolia) has been investigated to have anxiolytic effects on vitro studies its modulation through GABA, NMDA, and serotonin receptors, especially amygdala hippocampus. However, molecular mechanism small molecules reduce channels remains unclear. This study aims evaluate lavender essential oil compounds which are potentially in-silico approach as inhibitor VGCC. Compound tabulations were obtained from earlier collected Pubchem database, while three-dimensional structure was retrieved RCSB PDB. physicochemical properties analyzed using SwissADME pkCSM. Binding affinity screening interaction analysis conducted CB-Dock web server. From 32 demonstrated for docking against VGCC, four them including geranyl formate, neryl alcohol, phellandral most binding site similarities compared pregabalin pointing at Arg217. residue known exerts pharmacological action pain. formate (-6,6 kcal/mol), alcohol (-6,4 (-6,2 kcal/mol) comparable (-6,8 kcal/mol). Molecular dynamic indicated predict conformational change after superimposed. Thus, current that potent beneficial function potential candidate.