Characterization of the anti-AChE potential and alkaloids in Rhizoma Coptidis from different Coptis species combined with spectrum-effect relationship and molecular docking

Abstract

Coptis species are the main source of Rhizoma Coptidis (RC) drugs, which have always been used to treat Alzheimer’s disease in the clinical experience of ancient China. However, many species of this genus have been largely underutilized until now. With this fact, this research has been designed to investigate for the first time the anti-acetylcholinesterase (AChE) property of different extracts for RC drugs from four Coptis species (C. chinensis, C. deltoidea, C. teeta and C. omeiensis) and to quantify the main alkaloids. Petroleum ether, ethyl acetate and n-butanol fractions of RC drugs were sequentially collected using an accelerated solvent extraction technique. Spectrum-effect relationship and molecular docking were applied to analyse the relationships between alkaloids and AChE inhibitory activity. The N-butanol extract was proven to be the main active fraction, and C. teeta may be the best source of RC drugs for Alzheimer’s disease treatment, with significantly lower IC 20, IC 50 and IC 80 values for AChE inhibition. The UPLC/QqQ-MS quantitative analysis showed that the accumulations of 10 alkaloids in RC drugs from different sources greatly varied. Three data processing methods (Random forest, Boruta and Pearson correlation) comprehensively analysed the spectrum-effect relationship and revealed that columbamine, berberine and palmatine were the most important AChE inhibitors that could be used as quality markers to select RC drugs for Alzheimer’s disease treatment. In addition, the dominant compounds were successfully docked against AChE to verify the binding affinity and interactions with the active site. The present study can contribute to the reasonable development and utilization of RC drugs from different sources, especially to provide certain evidence for their application in the treatment of Alzheimer’s disease.

Screening of Key Components for Melanogenesis Inhibition of Polygonum cuspidatum Extract Based on the Spectrum–Effect Relationship and Molecular Docking

“…Pearson’s correlation analysis was performed by using IBM SPSS Statistics 26 software. The peak area of the shared peaks of PC extract was regarded as the independent variable (X), and the TYR inhibition rate of the administered groups was regarded as the dependent variable (Y) [ 36 ].…”

Research on the hemostasis and coagulation effects of Callicarpa nudiflora based on the spectrum-effect relationship

“…Pearson's correlation analysis is frequently used to evaluate and predict the linear relationship between two variables (Qiao et al 2021, Shi et al 2021. The nature and closeness of the relationship between the two variables are obtained (Qi et al 2022). In this study, the chromatographic data and hemostasis and coagulation efficacy data were imported into the SPSS analysis software, and then their correlations were analyzed by this method.…”

Spectrum–Effect Relationships as an Effective Approach for Quality Control of Natural Products: A Review

“…Although the chemical fingerprint characteristics of these different varieties and different medicinal parts are generally similar, their pharmacodynamic basis can be further determined by spectrum-effect relationships. In recent years, some scholars have studied the spectrum-effect relationships of different species of Rhizoma Coptidis [65], Chrysanthemum morifolium [66] and Zicao [67], respectively, and also explored the material basis and activity of different drug parts of Morus alba L. [68] and Trichosanthis Semen [69].…”