Antioxidant, Antidiabetic, and Antiobesity Properties of <i>Stachys cretica</i> subsp. <i>anatolica</i> and Its LC–MS/MS Analysis: In Vitro and In Silico Studies

For many years, Stachys species have been traditionally used against various diseases. This study was carried out to analyze the chemical content of the aerial parts of Stachys cretica subsp. anatolica and to investigate its antioxidant, antidiabetic, and antiobesity effects. Moreover, it was aimed to carry out a molecular modeling study between the strongest activity shown by the extract and its main chemical component. Although the antidiabetic and antiobesity effects of the extract were evaluated by enzyme inhibition tests, its chemical content was analyzed by liquid chromatography-mass spectrometry/mass spectrometry (LC-MS/MS). Molecular modeling studies based on the major component of the extract were investigated by molecular docking and molecular dynamics simulation methods. The extract had significant antioxidant activity and α-glucosidase inhibitory activity (IC₅₀: 24.18 ± 1.44 µg/mL). The extract was found to be rich in quinic acid (55.708 mg/g extract). On the other hand, the computational study disclosed that the major phytocomponents could bind to the α-glucosidase structure and form a stable complex. In conclusion, this extract may be an important resource for pharmaceutical industries.