Multiobjective optimization of cyclodextrin-enhanced extraction of caffeoylquinic acids and trigonelline from Coffea arabica pulp via homogenate–ultrasound synergy and hybrid modeling

Abstract

Caffeoylquinic acids, including chlorogenic acid, cryptochlorogenic acid, neochlorogenic acid, and trigonelline were simultaneously extracted from Coffea arabica pulp via a synergistic method. An ethanol solution of a defined concentration was employed as the solvent, with cyclodextrin (β-CD) serving as a synergistic enhancer. Molecular docking analysis revealed that β-CD formed hydrogen bonds with all target analytes and accommodated them well within the hydrophobic cavity of β-CD, indicating strong host–guest interactions. Response surface methodology (RSM) combined with particle swarm optimization-support vector regression (PSO–SVR) was used to predict the yields of caffeoylquinic acids and trigonelline yields. The yields of caffeoylquinic acids and trigonelline reached 1.71 ± 0.09 mg/g dry weight (DW) and 8.39 ± 0.42 mg/g DW, respectively, under the optimized extraction conditions. Compared with conventional extraction techniques, homogenate–ultrasound synergistic extraction using a β-CD/ethanol solution demonstrated significantly greater efficiency and yield.