Exploring the Potential of Lavandula stoechas in Smoking Cessation: A Molecular Docking Study of α4β2 Nicotinic Acetylcholine Receptor Interactions

Abstract

Background: Lavandula stoechas, commonly known as lavender, has traditionally been used in various therapeutic applications, including smoking cessation. The molecular interaction of Lavandula stoechas compounds with the α4β2 nicotinic acetylcholine receptors, which are crucial for smoking cessation, is not well understood. This study aims to analyze these interactions and compare them with the known smoking cessation drug varenicline tartrate. Methods: Molecular docking analysis was performed on essential compounds of Lavandula stoechas to assess their binding affinities to the α4β2 nicotinic acetylcholine receptors. The study utilized the crystal structure of the receptor and conducted virtual drug screening using AutoDock Vina in the PyRx Virtual Screening Tool. ADME (Absorption, Distribution, Metabolism, and Excretion) and toxicity profiles were also predicted using in silico methods. Results: The molecular docking revealed that several Lavandula stoechas compounds exhibited signif7 icant binding affinities to the α4β2 receptor. Compounds with the highest binding affinities were identified and compared with varenicline. The ADME and toxicity profiles indicated that these compounds had more favorable properties than varenicline, suggesting their potential as alternative smoking cessation agents. Discussion: The findings demonstrate that Lavandula stoechas contains compounds with significant binding affinities to the α4β2 nicotinic acetylcholine receptors, similar to varenicline. This indicates a potential role for Lavandula stoechas in smoking cessation therapy. The favorable ADME and toxicity profiles of these compounds further support their potential as alternatives to current smoking cessation drugs. This study paves the way for further research into the therapeutic applications of Lavandula stoechas in smoking cessation.