GC-MS Analysis and Molecular Docking Studies of Lavandula dentata Leaves Extract of Taif Region, Saudi Arabia

Lavandula dentata is recognized for its therapeutic properties and has been traditionally used in various medicinal applications. Monoamine oxidases (MAOs) are critical for neurotransmitters breaking down; therefore, their inhibitors treat neurodegenerative disorders such as Alzheimer, Parkinson and amyotrophic lateral sclerosis diseases.

The current study was done to analyze the bioactive compounds present in the methanolic extract of Lavandula dentata of Taif region, Saudi Arabia using Gas Chromatography-Mass Spectrometry (GC-MS) analysis. In addition, computational analysis using SwissADME and ProTox-II was used to predict the physicochemical and biological activities and predicted toxicity of four selected components from lavender extract. Moreover, linalool and 7-Methoxy-2-oxo-2H-chromene-3-carboxylic acid were selected for the molecular docking of Monoamine Oxidase A.

GC-MS analysis revealed a diverse array of bioactive compounds, including but not limited to linalool, retinal, chromene-2-one and 7-Methoxy-2-oxo-2H-chromene-3-carboxylic acid, which are known for their pharmacological activities such as antimicrobial, anti-inflammatory and anxiolytic effects. In silico analysis has assumed that linalool is safe with a predicted toxicity LD50 2200 mg/kg (Class: 5). The docking affinity score of linalool to Monoamine Oxidase A is -24.4 and appears more stable in the docking site box due to the presence of nine hydrophobic interactions. Collectively this study contributes to the understanding of the chemical profile of Lavandula dentata and highlights its suitability for pharmaceutical and therapeutic applications along with exploring the specific bioactivities and potential synergistic effects of these compounds. In particular, linalool emerges as a promising bioactive compound in neurodegenerative disorders therapy through Monoamine oxidase A inhibition.