Quality analysis of citronella oil and in silico study of metabolites on nAChR

Abstract Cigarettes are a product that contains thousands of dangerous chemicals that can disrupt the function of body organs and even threaten life. Nicotine is the most dangerous compound of cigarettes due to its addictive effect, and one way to reduce nicotine dependence is to use citronella oil. This study began with a quality test of citronella oil from Jatijejer Village using Thin Layer Chromatography (TLC), Stahl Distillation, and Gas Chromatography-Mass Spectrometry (GC-MS) instruments. Next, an in silico study was conducted to assess drug-likeness, bond energy, and bond interactions. The results of the quality test showed that citronella oil was proven to have good quality, and there were 5 spots indicating the presence of essential oils through TLC testing with a total essential oil content of 0.82% w/v, which was determined by the Stahl distillation method. The chemical content of citronella oil from Jatijejer Village has a content profile and chromatogram pattern that is quite similar to PT.N, as proven by GC-MS testing. The results of in silico testing show that one of the chemical contents, namely Geraniol (−6.3 kcal/mol), has a lower binding energy value (ΔG) than nicotine and can bind to important amino acids, so that it has the potential to replace nicotine. Based on the results of the drug-likeness analysis, the compound has also met Lipinski's rule of five and Veber's rule but does not meet the Ghose Filter Law. Meanwhile, based on the interaction, the chemical content of (1R)-cis-Verbenol and Geranial dimethyl acetal has the most appropriate %similarity to nicotine, and the chemical content of Chavibetol has the most appropriate %similarity to varenicline.