Investigation of the acetylcholinesterase inhibitors of Mentha genus essential oils with in vitro and in silico approaches

Mentha , a genus in the Lamiaceae family, is widely distributed across the world. Mentha genus is perennial and contains essential oils, making them widely cultivated as an economic crop for essential oil production. However, due to the wide variety of mint species, it is challenging to focus on the specific components and varieties needed for medicinal purposes. In this study, we initially applied essential oils and tween 80 with 96-well activity screening ELISA method for verification. Preliminary results showed that essential oils from certain mint species exhibited promising effects in inhibiting acetylcholinesterase, with Mentha spicata showing the strongest inhibition. To rapidly identify the active components within the extracts, in vitro and in silico methods were conducted, including ELISA, enzyme-based GC-MS analysis and molecular docking were conducted to accelerate the discovery of compounds influencing acetylcholinesterase activity. The experimental results identified eucalyptol, α-pinene and limonene as potential active components. This provides a quicker method and clearer targets for future drug development from natural products, offering valuable insights for industrial applications, Alzheimer’s disease treatment and mint cultivation. ● A new method combining ELISA, enzyme-based GC-MS, and molecular docking was used for screening potential components. ● Tween was utilized in conjunction with ELISA to enhance the solubility of essential oil in the buffer. ● The activity of mint essential oil provides valuable insights for industrial applications and mint cultivation. ● Essential oils from the Mentha genus demonstrated notable inhibitory effects against acetylcholinesterase. ● Eucalyptol, α-pinene, and limonene have shown potential as anti-AChE components for treating Alzheimer’s disease.