Evaluation of affinity of bioactive isolates from various coffee extracts through binding with PPAR-γ with the use of isothermal titration calorimetry and docking simulation to prevent antidiabetic effects

Abstract

AbstractPeroxisome proliferator-activated receptor-γ (PPAR-γ) is a major receptor responsible for the pathogenesis of type 2 diabetes mellitus (T2DM). Deficiency in the human body of ligands binding to PPAR-γ causes the disorder of expression of many genes in adipose tissue and contributes to reducing tissue sensitivity to insulin, making it difficult to maintain glucose homeostasis, which consequently leads to T2DM. Therefore, natural non-toxic PPAR-γ ligands are sought. The aim of the research was to assess the affinity of single hydroxycinnamic or chlorogenic acids, coffee extracts and bioactive isolates from various coffee extracts of green, light and dark roasted Arabica and Robusta for PPAR-γ. This allows determining what type of coffee extract or its fraction can be used for therapy of T2DM. The research was carried out by means of isothermal titration calorimetry and molecular docking simulation. The studies have shown that caffeine and dihydrocaffeic acid had the highest affinity for PPAR-γ, which amounted ΔG = − 39.46 kJ mol−1 and − 33.60 kJ mol−1, respectively.