Quality Assessment of Ground Coffee Samples from Greek Market Using Various Instrumental Analytical Methods, In Silico Studies and Chemometrics

Coffee is one of the most widely consumed beverages worldwide due to its sensory and potential health-related properties. In the present comparative study, a preparation known as Greek or Turkish coffee, made with different types/varieties of coffee, has been investigated for its physicochemical attributes (i.e., color), antioxidant/antiradical properties, phytochemical profile, and potential biological activities by combining high-throughput analytical techniques, such as infrared spectroscopy (ATR-FTIR), liquid chromatography-tandem mass spectrometry (LC-MS/MS), and in silico methodologies. The results of the current study revealed that roasting degree emerged as the most critical factor affecting these parameters. In particular, the L* color parameter and total phenolic content were higher in light-roasted coffees, while decaffeinated coffees contained more phenolics. The ATR-FTIR pinpointed caffeine, chlorogenic acid, diterpenes, and quinic esters as characteristic compounds in the studied coffees, while the LC-MS/MS analysis elucidated various tentative phytochemicals (i.e., phenolic acids, diterpenes, hydroxycinnamate, and fatty acids derivatives). Among them, chlorogenic and coumaric acids showed promising activity against human acetylcholinesterase and alpha-glucosidase enzymes based on molecular docking studies. Therefore, the outcomes of the current study provide a comprehensive overview of this kind of coffee preparation in terms of color parameters, antioxidant, antiradical and phytochemical profiling, as well as its putative bioactivity.